ChemSpider 2D Image | O-774 | C25H35NO2

O-774

  • Molecular FormulaC25H35NO2
  • Average mass381.551 Da
  • Monoisotopic mass381.266785 Da
  • ChemSpider ID9009030
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

6H-Dibenzo[b,d]pyran-3-heptanenitrile, 6a,7,10,10a-tetrahydro-1-hydroxy-ζ,ζ,6,6,9-pentamethyl-, (6aR,10aR)- [ACD/Index Name]
7-[(6aR,10aR)-1-Hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl]-7-methyloctanenitrile [ACD/IUPAC Name]
7-[(6aR,10aR)-1-Hydroxy-6,6,9-triméthyl-6a,7,10,10a-tétrahydro-6H-benzo[c]chromén-3-yl]-7-méthyloctanenitrile [French] [ACD/IUPAC Name]
7-[(6aR,10aR)-1-Hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl]-7-methyloctannitril [German] [ACD/IUPAC Name]
O-774 [Wiki]
7-((6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl)-7-methyloctanenitrile
7-((6aR,10aR)-1-Hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl)-7-methyl-octanenitrile

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

Density: 1.0±0.1 g/cm3
Boiling Point: 490.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 250.3±28.7 °C
Index of Refraction: 1.526
Molar Refractivity: 113.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.02
ACD/LogD (pH 5.5): 6.71
ACD/BCF (pH 5.5): 73992.44
ACD/KOC (pH 5.5): 106399.22
ACD/LogD (pH 7.4): 6.71
ACD/BCF (pH 7.4): 73703.95
ACD/KOC (pH 7.4): 105984.38
Polar Surface Area: 53 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 370.0±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) =  7.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.55E-011  (Modified Grain method)
    Subcooled liquid VP: 7.31E-009 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):  0.001254
       log Kow used: 7.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0058518 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-010  atm-m3/mole
   Group Method:   3.38E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.423E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.98  (KowWin est)
  Log Kaw used:  -8.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8074
   Biowin2 (Non-Linear Model)     :   0.9257
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7728  (months      )
   Biowin4 (Primary Survey Model) :   2.9734  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3572
   Biowin6 (MITI Non-Linear Model):   0.0740
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3879
 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):  9.75E-007 Pa (7.31E-009 mm Hg)
  Log Koa (Koawin est  ): 15.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.08 
       Octanol/air (Koa) model:  2.42E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.5631 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.958 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.787E+006
      Log Koc:  6.252 

 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 = 3.465 (BCF = 2916)
       log Kow used: 7.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.384E+007  hours   (1.41E+006 days)
    Half-Life from Model Lake : 3.691E+008  hours   (1.538E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00281         0.362        1000       
   Water     1.35            1.44e+003    1000       
   Soil      32.7            2.88e+003    1000       
   Sediment  65.9            1.3e+004     0          
     Persistence Time: 4.97e+003 hr




                    

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