ChemSpider 2D Image | (3alpha)-Cev-5-ene-3,20-diol | C27H43NO2

(3α)-Cev-5-ene-3,20-diol

  • Molecular FormulaC27H43NO2
  • Average mass413.636 Da
  • Monoisotopic mass413.329376 Da
  • ChemSpider ID4476266

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3α)-Cev-5-en-3,20-diol [German] [ACD/IUPAC Name]
(3α)-Cev-5-ene-3,20-diol [ACD/IUPAC Name]
(3α)-Cév-5-ène-3,20-diol [French] [ACD/IUPAC Name]
Cev-5-ene-3,20-diol, (3α)- [ACD/Index Name]
(3R,6aS,6bS,8aS,9S,9aS,12S,15aS,15bR,16aS,16bR)-9,12,16b-trimethyl-1,2,3,4,6,6a,6b,7,8,8a,9,9a,10,11,12,13,15,15a,15b,16,16a,16b-docosahydrobenzo[4,5]indeno[1,2-h]pyrido[1,2-b]isoquinoline-3,9-diol
76733-86-3 [RN]
Fritillarizine

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 545.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.3 mmHg at 25°C
    Enthalpy of Vaporization: 94.7±6.0 kJ/mol
    Flash Point: 258.9±28.8 °C
    Index of Refraction: 1.591
    Molar Refractivity: 121.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 5.78
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 10.09
    ACD/KOC (pH 5.5): 24.06
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 23.80
    ACD/KOC (pH 7.4): 56.77
    Polar Surface Area: 44 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 49.9±5.0 dyne/cm
    Molar Volume: 358.7±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) =  6.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-012  (Modified Grain method)
    Subcooled liquid VP: 9.34E-011 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):  0.03281
       log Kow used: 6.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.61524 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.692E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.90  (KowWin est)
  Log Kaw used:  -7.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1362
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7660  (months      )
   Biowin4 (Primary Survey Model) :   2.7855  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0295
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0518
 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):  1.25E-008 Pa (9.34E-011 mm Hg)
  Log Koa (Koawin est  ): 14.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  241 
       Octanol/air (Koa) model:  143 
   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 = 248.6206 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 Hrs
   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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.436E+004
      Log Koc:  4.809 

 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 = 4.614 (BCF = 4.107e+004)
       log Kow used: 6.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.565E+006  hours   (1.486E+005 days)
    Half-Life from Model Lake : 3.889E+007  hours   (1.621E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.80  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.02  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       0.00812         0.808        1000       
   Water     1.61            1.44e+003    1000       
   Soil      31.2            2.88e+003    1000       
   Sediment  67.1            1.3e+004     0          
     Persistence Time: 4.57e+003 hr

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