ChemSpider 2D Image | (1R,4aS,4bR,6aS,10aS,10bR,12aS)-4b,7,7,10a,12a-Pentamethyl-1,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1,2-chrysenedicarbaldehyde | C25H38O2

(1R,4aS,4bR,6aS,10aS,10bR,12aS)-4b,7,7,10a,12a-Pentamethyl-1,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1,2-chrysenedicarbaldehyde

  • Molecular FormulaC25H38O2
  • Average mass370.568 Da
  • Monoisotopic mass370.287170 Da
  • ChemSpider ID8152045

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,4aS,4bR,6aS,10aS,10bR,12aS)-4b,7,7,10a,12a-Pentamethyl-1,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1,2-chrysendicarbaldehyd [German] [ACD/IUPAC Name]
(1R,4aS,4bR,6aS,10aS,10bR,12aS)-4b,7,7,10a,12a-Pentamethyl-1,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1,2-chrysenedicarbaldehyde [ACD/IUPAC Name]
(1R,4aS,4bR,6aS,10aS,10bR,12aS)-4b,7,7,10a,12a-Pentaméthyl-1,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadécahydro-1,2-chrysènedicarbaldéhyde [French] [ACD/IUPAC Name]
1,2-Chrysenedicarboxaldehyde, 1,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-4b,7,7,10a,12a-pentamethyl-, (1R,4aS,4bR,6aS,10aS,10bR,12aS)- [ACD/Index Name]
12-deacetoxyscalaradial

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 459.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 171.1±23.8 °C
Index of Refraction: 1.561
Molar Refractivity: 113.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.89
ACD/LogD (pH 5.5): 7.17
ACD/BCF (pH 5.5): 165597.67
ACD/KOC (pH 5.5): 189398.14
ACD/LogD (pH 7.4): 7.17
ACD/BCF (pH 7.4): 165597.67
ACD/KOC (pH 7.4): 189398.14
Polar Surface Area: 34 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 349.5±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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-008  (Modified Grain method)
    Subcooled liquid VP: 1.71E-006 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):  0.02176
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5559 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.66E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.091E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -4.565  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4047
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5764  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0926  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9188
   Biowin6 (MITI Non-Linear Model):   0.6012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5294
 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):  0.000228 Pa (1.71E-006 mm Hg)
  Log Koa (Koawin est  ): 10.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0132 
       Octanol/air (Koa) model:  0.0157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.322 
       Mackay model           :  0.513 
       Octanol/air (Koa) model:  0.556 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.6804 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.400 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.183000 E-17 cm3/molecule-sec
      Half-Life =     0.969 Days (at 7E11 mol/cm3)
      Half-Life =     23.249 Hrs
   Fraction sorbed to airborne particulates (phi): 0.417 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.71E+004
      Log Koc:  4.940 

 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 = 4.105 (BCF = 1.274e+004)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.66E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1694  hours   (70.59 days)
    Half-Life from Model Lake : 1.864E+004  hours   (776.9 days)

 Removal In Wastewater Treatment:
    Total removal:              92.95  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.17  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       0.0115          2.5          1000       
   Water     1.26            4.32e+003    1000       
   Soil      45              8.64e+003    1000       
   Sediment  53.7            3.89e+004    0          
     Persistence Time: 9.61e+003 hr

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