ChemSpider 2D Image | (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-Trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromen-5-yl (3,3-dimethylbutyl)carbamate | C27H45NO7

(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-Trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromen-5-yl (3,3-dimethylbutyl)carbamate

  • Molecular FormulaC27H45NO7
  • Average mass495.649 Da
  • Monoisotopic mass495.319611 Da
  • ChemSpider ID9014262

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3,3-Diméthylbutyl)carbamate de (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentaméthyl-1-oxo-3-vinyldodécahydro-1H-benzo[f]chromén-5-yle [French] [ACD/IUPAC Name]
(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-benzo[f]chromen-5-yl (3,3-dimethylbutyl)carbamate
(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-Trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromen-5-yl (3,3-dimethylbutyl)carbamate [ACD/IUPAC Name]
(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-Trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromen-5-yl-(3,3-dimethylbutyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-(3,3-dimethylbutyl)-, (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyldodecahydro-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-1H-naphtho[2,1-b]pyran-5-yl ester [ACD/Index Name]
(3,3-Dimethyl-butyl)-carbamic acid (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-dodecahydro-benzo[f]chromen-5-yl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 619.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.2±6.0 kJ/mol
Flash Point: 328.3±31.5 °C
Index of Refraction: 1.545
Molar Refractivity: 132.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2146.46
ACD/KOC (pH 5.5): 8441.96
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2145.73
ACD/KOC (pH 7.4): 8439.10
Polar Surface Area: 125 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 419.7±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-016  (Modified Grain method)
    Subcooled liquid VP: 7.33E-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):  0.4741
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.377 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.976E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -12.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5355
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0732  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6325  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2709
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5603
 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):  9.77E-012 Pa (7.33E-014 mm Hg)
  Log Koa (Koawin est  ): 16.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E+005 
       Octanol/air (Koa) model:  9.86E+003 
   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 = 110.9262 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.157 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  208.4
      Log Koc:  2.319 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.812E-007  L/mol-sec
  Kb Half-Life at pH 8: 1.212E+005  years  
  Kb Half-Life at pH 7: 1.212E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.191 (BCF = 155.4)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.724E+011  hours   (1.552E+010 days)
    Half-Life from Model Lake : 4.063E+012  hours   (1.693E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.0179          2.28         1000       
   Water     6.25            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  1.4             3.89e+004    0          
     Persistence Time: 4.92e+003 hr

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