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Search term: 3258-87-5 (Found by approved synonym)
ChemSpider 2D Image | MFCD00216317 | C29H50

MFCD00216317

  • Molecular FormulaC29H50
  • Average mass398.707 Da
  • Monoisotopic mass398.391266 Da
  • ChemSpider ID10197922

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-3-Ethyl-5a,5b,8,8,11a,13b-hexamethylicosahydro-1H-cyclopenta[a]chrysen [German] [ACD/IUPAC Name]
(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-3-Ethyl-5a,5b,8,8,11a,13b-hexamethylicosahydro-1H-cyclopenta[a]chrysene [ACD/IUPAC Name]
(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-3-Éthyl-5a,5b,8,8,11a,13b-hexaméthylicosahydro-1H-cyclopenta[a]chrysène [French] [ACD/IUPAC Name]
1H-Cyclopenta[a]chrysene, 3-ethyleicosahydro-5a,5b,8,8,11a,13b-hexamethyl-, (3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)- [ACD/Index Name]
208-759-1 [EINECS]
21α(H)-30-nor-A'-neogammacerane
30-Normoretane
3258-87-5 [RN]
MFCD00216317
17??(h),21??(h)-30-norhopane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

90102_FLUKA [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 447.6±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 67.9±0.8 kJ/mol
Flash Point: 215.7±13.1 °C
Index of Refraction: 1.496
Molar Refractivity: 126.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 12.98
ACD/LogD (pH 5.5): 11.61
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.61
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 431.6±3.0 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) =  10.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-007  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  1.283e-006
       log Kow used: 10.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0445e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.52E+000  atm-m3/mole
   Group Method:   6.00E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.122E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.36  (KowWin est)
  Log Kaw used:  2.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3619
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2574  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5053  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1955
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4890
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.9026
     BioHC Half-Life (days)     : 799.0850

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00175 Pa (1.31E-005 mm Hg)
  Log Koa (Koawin est  ): 7.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00172 
       Octanol/air (Koa) model:  2.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0584 
       Mackay model           :  0.121 
       Octanol/air (Koa) model:  0.00168 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.2971 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.974 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0896 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.556E+007
      Log Koc:  7.817 

 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: 10.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.52 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.038  hours
    Half-Life from Model Lake :      189.7  hours   (7.903 days)

 Removal In Wastewater Treatment:
    Total removal:              94.07  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0314          7.95         1000       
   Water     0.747           4.32e+003    1000       
   Soil      39.5            8.64e+003    1000       
   Sediment  59.7            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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