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1 hit(s) found in 0.06 seconds
Search term: GEKRLAMHPJMGFS-UHFFFAOYAZ
Found by InChIKey (full match)
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ChemSpider ID: |
119086
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Empirical Formula: |
C15H23NO4
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Molecular Weight: |
281.3474
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Nominal Mass: |
281
Da
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Average Mass: |
281.3474
Da
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Monoisotopic Mass: |
281.162708
Da
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Systematic Name: |
8-[2-hydroxy-3-(isopropylamino)propoxy]chroman-3-ol
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SMILES: |
OC(CNC(C)C)COc2cccc1c2OCC(O)C1
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InChI: |
InChI=1/C15H23NO4/c1-10(2)16-7-13(18)9-19-14-5-3-4-11-6-12(17)8-20-15(11)14/h3-5,10,12-13,16-18H,6-9H2,1-2H3
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InChIKey: |
GEKRLAMHPJMGFS-UHFFFAOYAZ
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Std. InChI: |
InChI=1S/C15H23NO4/c1-10(2)16-7-13(18)9-19-14-5-3-4-11-6-12(17)8-20-15(11)14/h3-5,10,12-13,16-18H,6-9H2,1-2H3
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Std. InChIKey: |
GEKRLAMHPJMGFS-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
2H-1-benzopyran-3-ol, 3,4-dihydro-8-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-
8-[2-Hydroxy-3-(isopropylamino)propoxy]chroman-3-ol
2H-1-Benzopyran-3-ol, 3,4-dihydro-8-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-
3,4-Dihydro-8-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-2H-1-benzopyran-3-ol
3,4-Dihydro-8-(2-hydroxy-3-(isopropylamino)propoxy)-2H-1-benzopyran-3-ol
3,4-dihydro-8-(2-hydroxy-3-isopropylaminopropoxy)-2H-1-benzopyran-3-ol
86247-86-1
[RN]
Denitronipradilol
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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ACD/LogP: |
0.69
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
-2.32
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ACD/LogD (pH 7.4): |
-1.16
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ACD/BCF (pH 5.5): |
1
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ACD/BCF (pH 7.4): |
1
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ACD/KOC (pH 5.5): |
1
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ACD/KOC (pH 7.4): |
1
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#H bond acceptors: |
5
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#H bond donors: |
3
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#Freely Rotating Bonds: |
8
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Polar Surface Area: |
40.16
Å2
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Index of Refraction: |
1.556
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Molar Refractivity: |
76.51
cm3
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Molar Volume: |
237.9
cm3
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Polarizability: |
30.33
10-24cm3
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Surface Tension: |
46
dyne/cm
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Density: |
1.182
g/cm3
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Flash Point: |
244.3
°C
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Enthalpy of Vaporization: |
78.46
kJ/mol
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Boiling Point: |
480.4
°C at 760 mmHg
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Vapour Pressure: |
4.88E-10
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 407.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 154.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.13E-009 (Modified Grain method)
Subcooled liquid VP: 4.49E-008 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): 1.253e+004
log Kow used: 1.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 69395 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.14E-014 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 6.293E-014 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.30 (KowWin est)
Log Kaw used: -12.332 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.632
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4034
Biowin2 (Non-Linear Model) : 0.9994
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7307 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8297 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6206
Biowin6 (MITI Non-Linear Model): 0.4535
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7074
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): 5.99E-006 Pa (4.49E-008 mm Hg)
Log Koa (Koawin est ): 13.632
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.501
Octanol/air (Koa) model: 10.5
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.948
Mackay model : 0.976
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 174.2713 E-12 cm3/molecule-sec
Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.737 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 13.57
Log Koc: 1.133
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = -0.352 (BCF = 0.4449)
log Kow used: 1.30 (estimated)
Volatilization from Water:
Henry LC: 1.14E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.615E+010 hours (3.589E+009 days)
Half-Life from Model Lake : 9.398E+011 hours (3.916E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.93 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 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 3.2e-006 1.47 1000
Water 36.5 900 1000
Soil 63.4 1.8e+003 1000
Sediment 0.084 8.1e+003 0
Persistence Time: 1.12e+003 hr
Descriptors:
0, 0, 0, 1, 0, 0, 0, 5, 0, 0, 2, 4, 8, 3, 9, 0, 6, 0, 0, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.08 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.02 |
| 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 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 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 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
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