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1 hit(s) found in 0.06 seconds
Search term: NNDKZTBFZTWKLA-XLQHLMKVBR
Found by InChIKey (full match)
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ChemSpider ID: |
9762246
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Empirical Formula: |
C18H21NO3
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Molecular Weight: |
299.3642
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Nominal Mass: |
299
Da
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Average Mass: |
299.3642
Da
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Monoisotopic Mass: |
299.152144
Da
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Systematic Name: |
(5alpha,6alpha,13alpha)-3-methoxy-17-methyl-8,14-didehydro-4,5-epoxymorphinan-6-ol
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SMILES: |
O(c5ccc4c2c5O[C@H]3[C@@H](O)C/C=C1/[C@H](N(CC[C@@]123)C)C4)C
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InChI: |
InChI=1/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3/t12-,13+,17+,18-/m1/s1
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InChIKey: |
NNDKZTBFZTWKLA-XLQHLMKVBR
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Std. InChI: |
InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3/t12-,13+,17+,18-/m1/s1
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Std. InChIKey: |
NNDKZTBFZTWKLA-XLQHLMKVSA-N
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 408.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 169.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.01E-008 (Modified Grain method)
MP (exp database): 127.5 deg C
Subcooled liquid VP: 1.07E-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): 7940
log Kow used: 1.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 239.18 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.94E-014 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 5.011E-013 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.41 (KowWin est)
Log Kaw used: -11.437 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.847
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6931
Biowin2 (Non-Linear Model) : 0.7316
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0396 (months )
Biowin4 (Primary Survey Model) : 3.1895 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4202
Biowin6 (MITI Non-Linear Model): 0.0829
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8712
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): 1.43E-005 Pa (1.07E-007 mm Hg)
Log Koa (Koawin est ): 12.847
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.21
Octanol/air (Koa) model: 1.73
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.884
Mackay model : 0.944
Octanol/air (Koa) model: 0.993
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 268.9015 E-12 cm3/molecule-sec
Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.639 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi): 0.914 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1305
Log Koc: 3.115
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 = 0.383 (BCF = 2.415)
log Kow used: 1.41 (estimated)
Volatilization from Water:
Henry LC: 8.94E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.133E+010 hours (4.721E+008 days)
Half-Life from Model Lake : 1.236E+011 hours (5.151E+009 days)
Removal In Wastewater Treatment:
Total removal: 1.95 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.86 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 3.64e-006 0.76 1000
Water 36.5 1.44e+003 1000
Soil 63.4 2.88e+003 1000
Sediment 0.0895 1.3e+004 0
Persistence Time: 1.44e+003 hr
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