InChI=1/C17H19NO4/c1-18(21)7-6-17-10-3-5-13(20)16(17)22-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	3663196
Empirical Formula:	C₁₇H₁₉NO₄
Molecular Weight:	301.3371
Nominal Mass:	301 Da
Average Mass:	301.3371 Da
Monoisotopic Mass:	301.131408 Da

Systematic Name:

3-methyl-2,3,4,4a,7,7a-hexahydro-1H-4,12-methano[1]benzofuro[3,2-e]isoquinoline-7,9-diol 3-oxide

SMILES:

[O-][N+]4(C3Cc5c1c(OC2C1(C3/C=C\C2O)CC4)c(O)cc5)C Copy

InChI:

InChI=1/C17H19NO4/c1-18(21)7-6-17-10-3-5-13(20)16(17)22-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3 Copy

InChIKey:

AMAPEXTUMXQULJ-UHFFFAOYAJ

Std. InChI:

InChI=1S/C17H19NO4/c1-18(21)7-6-17-10-3-5-13(20)16(17)22-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3 Copy

Std. InChIKey:

AMAPEXTUMXQULJ-UHFFFAOYSA-N

Patents

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Predicted Properties

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

ACD/LogP:	-0.74	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.79	ACD/LogD (pH 7.4):	-0.75
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	8.36	ACD/KOC (pH 7.4):	9.25
#H bond acceptors:	5	#H bond donors:	2
#Freely Rotating Bonds:	2	Polar Surface Area:	47.92 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-017  (Modified Grain method)
    Subcooled liquid VP: 1.15E-014 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):  7.724e+005
       log Kow used: -2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  222.49 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.334E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.12  (KowWin est)
  Log Kaw used:  -24.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8808
   Biowin2 (Non-Linear Model)     :   0.8634
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4023  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4358  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3544
   Biowin6 (MITI Non-Linear Model):   0.0700
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1658
 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):  1.53E-012 Pa (1.15E-014 mm Hg)
  Log Koa (Koawin est  ): 22.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+006 
       Octanol/air (Koa) model:  3.27E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.6100 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.646 Hrs
   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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4410
      Log Koc:  3.644 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -2.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.324E+022  hours   (3.052E+021 days)
    Half-Life from Model Lake :  7.99E+023  hours   (3.329E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.78e-011       0.666        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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