ChemSpider 2D Image | MFCD02683736 | C27H44

MFCD02683736

  • Molecular FormulaC27H44
  • Average mass368.638 Da
  • Monoisotopic mass368.344299 Da
  • ChemSpider ID10197959

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3aS,5aS,5bR,7aS,11aS,11bR)-3a,5a,5b,8,8,11a-Hexamethyl-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13-octadecahydro-1H-cyclopenta[a]chrysen [German] [ACD/IUPAC Name]
(3aS,5aS,5bR,7aS,11aS,11bR)-3a,5a,5b,8,8,11a-Hexamethyl-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13-octadecahydro-1H-cyclopenta[a]chrysene [ACD/IUPAC Name]
(3aS,5aS,5bR,7aS,11aS,11bR)-3a,5a,5b,8,8,11a-Hexaméthyl-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13-octadécahydro-1H-cyclopenta[a]chrysène [French] [ACD/IUPAC Name]
17α-20,29,30-Trinorlup-13(18)-ene
1H-Cyclopenta[a]chrysene, 2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13-octadecahydro-3a,5a,5b,8,8,11a-hexamethyl-, (3aS,5aS,5bR,7aS,11aS,11bR)- [ACD/Index Name]
208-759-1 [EINECS]
22,29,30-Trisnorneohop-13(18)-ene
63543-60-2 [RN]
MFCD02683736
22,29,30-TRISNORNEOHOP-13 -ENE

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

16411_FLUKA [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 431.9±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 66.1±0.8 kJ/mol
Flash Point: 211.3±14.4 °C
Index of Refraction: 1.535
Molar Refractivity: 116.3±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 11.54
ACD/LogD (pH 5.5): 10.11
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 7510445.00
ACD/LogD (pH 7.4): 10.11
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 7510445.00
Polar Surface Area: 0 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 37.1±5.0 dyne/cm
Molar Volume: 373.4±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) =  9.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-006  (Modified Grain method)
    Subcooled liquid VP: 2.7E-005 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):  1.075e-005
       log Kow used: 9.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00030348 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.234E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.50  (KowWin est)
  Log Kaw used:  1.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3476
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3239  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5487  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2176
   Biowin6 (MITI Non-Linear Model):   0.0315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6738
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.9402
     BioHC Half-Life (days)     : 871.3527

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0036 Pa (2.7E-005 mm Hg)
  Log Koa (Koawin est  ): 7.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000833 
       Octanol/air (Koa) model:  1.42E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0292 
       Mackay model           :  0.0625 
       Octanol/air (Koa) model:  0.00113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.2210 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.963 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): 0.0459 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.027E+007
      Log Koc:  7.307 

 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 = 1.389 (BCF = 24.48)
       log Kow used: 9.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.34 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.96  hours
    Half-Life from Model Lake :      182.4  hours   (7.599 days)

 Removal In Wastewater Treatment:
    Total removal:              94.08  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    93.00  percent
    Total to Air:                0.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00566         1.27         1000       
   Water     0.752           4.32e+003    1000       
   Soil      39.1            8.64e+003    1000       
   Sediment  60.1            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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