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1 hit(s) found in 0.07 seconds
Search term: JJGYGPZNTOPXGV-MKUCUKIIBD
Found by InChIKey (full match)
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ChemSpider ID: |
4676745
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Empirical Formula: |
C19H21NO4
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Molecular Weight: |
327.3743
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Nominal Mass: |
327
Da
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Average Mass: |
327.3743
Da
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Monoisotopic Mass: |
327.147058
Da
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Systematic Name: |
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SMILES: |
O=C(O[C@@H]2\C=C/[C@H]5[C@@H]4N(CC[C@@]51c3c(O[C@H]12)c(O)ccc3C4)C)C
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InChI: |
InChI=1/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/t12-,13+,15+,18-,19-/m0/s1
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InChIKey: |
JJGYGPZNTOPXGV-MKUCUKIIBD
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Std. InChI: |
InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/t12-,13+,15+,18-,19-/m0/s1
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Std. InChIKey: |
JJGYGPZNTOPXGV-MKUCUKIISA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
63690-06-2
[RN]
alpha-Isomorphine, acetyl-
alpha-Isomorphine, monoacetyl-
Monoacetyl-alpha-isomorphine
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ACD/LogP: |
1.32
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
-0.98
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ACD/LogD (pH 7.4): |
0.7
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ACD/BCF (pH 5.5): |
1
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ACD/BCF (pH 7.4): |
1.43
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ACD/KOC (pH 5.5): |
1
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ACD/KOC (pH 7.4): |
30.06
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#H bond acceptors: |
5
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#H bond donors: |
1
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#Freely Rotating Bonds: |
3
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Polar Surface Area: |
48
Å2
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Index of Refraction: |
1.665
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Molar Refractivity: |
87.6
cm3
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Molar Volume: |
235.7
cm3
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Polarizability: |
34.72
10-24cm3
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Surface Tension: |
63.7
dyne/cm
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Density: |
1.38
g/cm3
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Flash Point: |
238.2
°C
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Enthalpy of Vaporization: |
76.07
kJ/mol
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Boiling Point: |
470.2
°C at 760 mmHg
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Vapour Pressure: |
1.83E-09
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.72
Log Kow (Exper. database match) = 1.55
Exper. Ref: Avdeef,A et al. (1996)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 426.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 178.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.82E-009 (Modified Grain method)
Subcooled liquid VP: 3.46E-007 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4093
log Kow used: 1.55 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 187.45 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.68E-015 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 9.283E-013 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.55 (exp database)
Log Kaw used: -12.450 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.000
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6791
Biowin2 (Non-Linear Model) : 0.9027
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0724 (months )
Biowin4 (Primary Survey Model) : 3.2112 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3873
Biowin6 (MITI Non-Linear Model): 0.0501
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8435
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.61E-005 Pa (3.46E-007 mm Hg)
Log Koa (Koawin est ): 14.000
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.065
Octanol/air (Koa) model: 24.5
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.701
Mackay model : 0.839
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 259.9784 E-12 cm3/molecule-sec
Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.622 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
Half-Life = 0.057 Days (at 7E11 mol/cm3)
Half-Life = 1.375 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.77 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2.655E+004
Log Koc: 4.424
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 9.082E-002 L/mol-sec
Kb Half-Life at pH 8: 88.325 days
Kb Half-Life at pH 7: 2.418 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.493 (BCF = 3.115)
log Kow used: 1.55 (expkow database)
Volatilization from Water:
Henry LC: 8.68E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.22E+011 hours (5.085E+009 days)
Half-Life from Model Lake : 1.331E+012 hours (5.548E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.99 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.90 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.19e-007 0.575 1000
Water 33.5 1.44e+003 1000
Soil 66.4 2.88e+003 1000
Sediment 0.0886 1.3e+004 0
Persistence Time: 1.52e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 5, 1, 0, 1, 2, 8, 2, 8, 2, 6, 2, 1, 0, 2, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
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