ChemSpider 2D Image | (3beta,17beta,20alpha)-Con-5-enin-3-yl benzoate | C29H39NO2

(3β,17β,20α)-Con-5-enin-3-yl benzoate

  • Molecular FormulaC29H39NO2
  • Average mass433.625 Da
  • Monoisotopic mass433.298065 Da
  • ChemSpider ID9670556

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3β,17β,20α)-Con-5-enin-3-yl benzoate [ACD/IUPAC Name]
(3β,17β,20α)-Con-5-enin-3-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de (3β,17β,20α)-con-5-énin-3-yle [French] [ACD/IUPAC Name]
Con-5-enin-3-ol, benzoate (ester), (3β,17β,20α)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 536.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 145.0±21.0 °C
Index of Refraction: 1.595
Molar Refractivity: 128.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.74
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 178.67
ACD/KOC (pH 5.5): 188.77
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 555.76
ACD/KOC (pH 7.4): 587.20
Polar Surface Area: 30 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 377.9±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) =  6.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.23E-010  (Modified Grain method)
    Subcooled liquid VP: 6.01E-008 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):  0.02329
       log Kow used: 6.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.079919 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.48E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.771E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.93  (KowWin est)
  Log Kaw used:  -5.577  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2703
   Biowin2 (Non-Linear Model)     :   0.0502
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7241  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8611  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1169
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1500
 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):  8.01E-006 Pa (6.01E-008 mm Hg)
  Log Koa (Koawin est  ): 12.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.374 
       Octanol/air (Koa) model:  0.789 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.7811 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 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): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.386E+007
      Log Koc:  7.142 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.958E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.122  years  
  Kb Half-Life at pH 7:      11.217  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.635 (BCF = 4.315e+004)
       log Kow used: 6.93 (estimated)

 Volatilization from Water:
    Henry LC:  6.48E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.882E+004  hours   (784 days)
    Half-Life from Model Lake : 2.055E+005  hours   (8560 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.0041          0.945        1000       
   Water     0.856           4.32e+003    1000       
   Soil      41              8.64e+003    1000       
   Sediment  58.2            3.89e+004    0          
     Persistence Time: 1.05e+004 hr

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