ChemSpider 2D Image | (1S,3S,4aS,4bR,10bS,12aS)-8-Methoxy-12a-methyl-N~1~-(3-methylphenyl)-N~3~-phenyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydro-1,3-chrysenediamine | C33H40N2O

(1S,3S,4aS,4bR,10bS,12aS)-8-Methoxy-12a-methyl-N1-(3-methylphenyl)-N3-phenyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydro-1,3-chrysenediamine

  • Molecular FormulaC33H40N2O
  • Average mass480.684 Da
  • Monoisotopic mass480.314056 Da
  • ChemSpider ID8847741

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,3S,4aS,4bR,10bS,12aS)-8-Methoxy-12a-methyl-N1-(3-methylphenyl)-N3-phenyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydro-1,3-chrysendiamin [German] [ACD/IUPAC Name]
(1S,3S,4aS,4bR,10bS,12aS)-8-Methoxy-12a-methyl-N1-(3-methylphenyl)-N3-phenyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydro-1,3-chrysenediamine [ACD/IUPAC Name]
(1S,3S,4aS,4bR,10bS,12aS)-8-Méthoxy-12a-méthyl-N1-(3-méthylphényl)-N3-phényl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodécahydro-1,3-chrysènediamine [French] [ACD/IUPAC Name]
1,3-Chrysenediamine, 1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydro-8-methoxy-12a-methyl-N1-(3-methylphenyl)-N3-phenyl-, (1S,3S,4aS,4bR,10bS,12aS)- [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: 652.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.1±3.0 kJ/mol
Flash Point: 282.7±21.0 °C
Index of Refraction: 1.627
Molar Refractivity: 150.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.51
ACD/LogD (pH 5.5): 7.72
ACD/BCF (pH 5.5): 375223.72
ACD/KOC (pH 5.5): 288080.06
ACD/LogD (pH 7.4): 7.97
ACD/BCF (pH 7.4): 666863.69
ACD/KOC (pH 7.4): 511988.25
Polar Surface Area: 33 Å2
Polarizability: 59.7±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 425.1±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) =  8.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-012  (Modified Grain method)
    Subcooled liquid VP: 2.89E-010 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):  5.085e-005
       log Kow used: 8.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7803e-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 :   2.67E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.331E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.52  (KowWin est)
  Log Kaw used:  -9.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2913
   Biowin2 (Non-Linear Model)     :   0.0272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3942  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6604  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5466
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9791
 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):  3.85E-008 Pa (2.89E-010 mm Hg)
  Log Koa (Koawin est  ): 18.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  77.9 
       Octanol/air (Koa) model:  7.45E+005 
   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 = 274.0936 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.097 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7.591E+006
      Log Koc:  6.880 

 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 = 2.734 (BCF = 542)
       log Kow used: 8.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.808E+008  hours   (2.003E+007 days)
    Half-Life from Model Lake : 5.245E+009  hours   (2.185E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00302         0.936        1000       
   Water     0.708           4.32e+003    1000       
   Soil      42.9            8.64e+003    1000       
   Sediment  56.4            3.89e+004    0          
     Persistence Time: 1.15e+004 hr

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