ChemSpider 2D Image | montanine | C17H19NO4

montanine

  • Molecular FormulaC17H19NO4
  • Average mass301.337 Da
  • Monoisotopic mass301.131409 Da
  • ChemSpider ID9263081

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(6R,6aS,8S,9S,11S)-5,6a,7,8,9,11-Hexahydro-9-methoxy-6,11-methano-6H-benzo[b]-1,3-benzodioxolo[5,6-e]azepin-8-ol
6,11-Methano-6H-benzo[b]-1,3-benzodioxolo[5,6-e]azepin-8-ol, 5,6a,7,8,9,11-hexahydro-9-methoxy-, (6aS,8S,9S,11S)- [ACD/Index Name]
642-52-4 [RN]
montanine
O2-Methylpancracin [German] [ACD/IUPAC Name]
O2-Methylpancracine [ACD/IUPAC Name]
O2-Méthylpancracine [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 483.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 246.1±28.7 °C
Index of Refraction: 1.676
Molar Refractivity: 79.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): 0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.00
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 6.02
ACD/KOC (pH 7.4): 120.40
Polar Surface Area: 51 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 64.7±5.0 dyne/cm
Molar Volume: 211.9±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-009  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  4.452e+005
       log Kow used: -0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79202 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 :   4.68E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.977E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.66  (KowWin est)
  Log Kaw used:  -13.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0489
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2859  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2421  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1412
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1168
 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):  1.92E-005 Pa (1.44E-007 mm Hg)
  Log Koa (Koawin est  ): 13.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.156 
       Octanol/air (Koa) model:  2.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.849 
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.5527 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.836 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.47
      Log Koc:  1.189 

 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: -0.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.68E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.175E+012  hours   (9.064E+010 days)
    Half-Life from Model Lake : 2.373E+013  hours   (9.888E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.26e-008       0.463        1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 975 hr

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