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1 hit(s) found in 0.08 seconds
Search term: MKXZASYAUGDDCJ-CGTJXYLNBQ
Found by InChIKey (full match)
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ChemSpider ID: |
4642423
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Empirical Formula: |
C18H25NO
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Molecular Weight: |
271.3972
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Nominal Mass: |
271
Da
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Average Mass: |
271.3972
Da
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Monoisotopic Mass: |
271.193614
Da
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Systematic Name: |
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SMILES: |
O(c1ccc3c(c1)[C@]24[C@H]([C@@H](N(CC2)C)C3)CCCC4)C
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InChI: |
InChI=1/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m0/s1
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InChIKey: |
MKXZASYAUGDDCJ-CGTJXYLNBQ
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Std. InChI: |
InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m0/s1
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Std. InChIKey: |
MKXZASYAUGDDCJ-CGTJXYLNSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
( -)-3-Methoxy-17-methylmorphinan
(-)-cis-1,3,4,9,10,10a-Hexahydro-6-methoxy-11-methyl-2H-10,4a-iminoethanophenanthren
(+)-3-Methoxy-17-methylmorphinan
(+-)-3-Methoxy-N-methylmorphinan
125-68-8
[RN]
125-70-2
[RN]
204-751-7
[EINECS/ELINCS]
3-Methoxy-17-methylmorphinan
l-3-Methoxy-17-methylmorphinan
morphinan, 3-methoxy-17-methyl-
More...
Ro 1-5470/6
Ro 1-7788
(-)-3-Methoxy-N-methylmorphinan
125-71-3
[RN]
delta-Methorphan
dextromethorphan
[Wiki]
d-Methorphan
levomethorphan
[Wiki]
l-Methorphan
Morphinan, 3-methoxy-17-methyl-, l-
Less...
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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ACD/LogP: |
4.11
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
1.12
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ACD/LogD (pH 7.4): |
2.39
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ACD/BCF (pH 5.5): |
1
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ACD/BCF (pH 7.4): |
14.9
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ACD/KOC (pH 5.5): |
4.22
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ACD/KOC (pH 7.4): |
78.03
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#H bond acceptors: |
2
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#H bond donors: |
0
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#Freely Rotating Bonds: |
1
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Polar Surface Area: |
12.47
Å2
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Index of Refraction: |
1.585
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Molar Refractivity: |
81.76
cm3
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Molar Volume: |
243.8
cm3
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Polarizability: |
32.41
10-24cm3
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Surface Tension: |
44.9
dyne/cm
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Density: |
1.11
g/cm3
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Flash Point: |
116.2
°C
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Enthalpy of Vaporization: |
64.5
kJ/mol
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Boiling Point: |
394.9
°C at 760 mmHg
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Vapour Pressure: |
1.92E-06
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 348.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 126.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.36E-005 (Modified Grain method)
Subcooled liquid VP: 0.00014 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): 155.2
log Kow used: 3.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 138.47 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.47E-006 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.129E-008 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.60 (KowWin est)
Log Kaw used: -3.848 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.448
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1182
Biowin2 (Non-Linear Model) : 0.0003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1238 (months )
Biowin4 (Primary Survey Model) : 3.0050 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0713
Biowin6 (MITI Non-Linear Model): 0.0129
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9712
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): 0.0187 Pa (0.00014 mm Hg)
Log Koa (Koawin est ): 7.448
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000161
Octanol/air (Koa) model: 6.89E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00577
Mackay model : 0.0127
Octanol/air (Koa) model: 0.000551
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 375.8308 E-12 cm3/molecule-sec
Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.491 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.187500 E-17 cm3/molecule-sec
Half-Life = 0.221 Days (at 7E11 mol/cm3)
Half-Life = 5.302 Hrs
Fraction sorbed to airborne particulates (phi): 0.00923 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 8914
Log Koc: 3.950
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 = 2.069 (BCF = 117.2)
log Kow used: 3.60 (estimated)
Volatilization from Water:
Henry LC: 3.47E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 279.7 hours (11.65 days)
Half-Life from Model Lake : 3189 hours (132.9 days)
Removal In Wastewater Treatment:
Total removal: 15.67 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 15.30 percent
Total to Air: 0.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0187 0.605 1000
Water 14.1 1.44e+003 1000
Soil 84.3 2.88e+003 1000
Sediment 1.56 1.3e+004 0
Persistence Time: 1.59e+003 hr
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