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

Inherent Properties, Identifiers and References

ChemSpider ID:	4676745
Empirical Formula:	C₁₉H₂₁NO₄
Molecular Weight:	327.3743
Nominal Mass:	327 Da
Average Mass:	327.3743 Da
Monoisotopic Mass:	327.147058 Da

Systematic Name:

(5alpha,6beta)-3-hydroxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-6-yl acetate

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 Copy

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 Copy

InChIKey:

JJGYGPZNTOPXGV-MKUCUKIIBD

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 Copy

Std. InChIKey:

JJGYGPZNTOPXGV-MKUCUKIISA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	1.32	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.98	ACD/LogD (pH 7.4):	0.7
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1.43
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	30.06
#H bond acceptors:	5	#H bond donors:	1
#Freely Rotating Bonds:	3	Polar Surface Area:	48 Å²
Index of Refraction:	1.665	Molar Refractivity:	87.6 cm³
Molar Volume:	235.7 cm³	Polarizability:	34.72 10^-24cm³
Surface Tension:	63.7 dyne/cm	Density:	1.38 g/cm³
Flash Point:	238.2 °C	Enthalpy of Vaporization:	76.07 kJ/mol
Boiling Point:	470.2 °C at 760 mmHg	Vapour Pressure:	1.83E-09 mmHg at 25°C

                    
 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

SimBioSys LASSO