ChemSpider 2D Image | 7a,9a-Dimethyl-10-(6-methyl-2-heptanyl)tetradecahydrobenzo[b]indeno[5,4-d]azepine-2,5(1H,3H)-dione | C27H45NO2

7a,9a-Dimethyl-10-(6-methyl-2-heptanyl)tetradecahydrobenzo[b]indeno[5,4-d]azepine-2,5(1H,3H)-dione

  • Molecular FormulaC27H45NO2
  • Average mass415.652 Da
  • Monoisotopic mass415.345032 Da
  • ChemSpider ID249180

More details:






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

7a,9a-Dimethyl-10-(6-methyl-2-heptanyl)tetradecahydrobenzo[b]indeno[5,4-d]azepin-2,5(1H,3H)-dion [German] [ACD/IUPAC Name]
7a,9a-Dimethyl-10-(6-methyl-2-heptanyl)tetradecahydrobenzo[b]indeno[5,4-d]azepine-2,5(1H,3H)-dione [ACD/IUPAC Name]
7a,9a-Diméthyl-10-(6-méthyl-2-heptanyl)tétradécahydrobenzo[b]indéno[5,4-d]azépine-2,5(1H,3H)-dione [French] [ACD/IUPAC Name]
Benz[b]indeno[5,4-d]azepine-2,5(1H,3H)-dione, 10-(1,5-dimethylhexyl)tetradecahydro-7a,9a-dimethyl- [ACD/Index Name]
33818-98-3 [RN]
7a,9a-dimethyl-10-(6-methylheptan-2-yl)tetradecahydrobenzo[b]indeno[5,4-d]azepine-2,5(1h,3h)-dione

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

NSC137008 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 551.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 137.9±25.5 °C
Index of Refraction: 1.500
Molar Refractivity: 122.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.40
ACD/LogD (pH 5.5): 5.93
ACD/BCF (pH 5.5): 18884.21
ACD/KOC (pH 5.5): 40032.98
ACD/LogD (pH 7.4): 5.93
ACD/BCF (pH 7.4): 18884.23
ACD/KOC (pH 7.4): 40033.03
Polar Surface Area: 46 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 415.9±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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-011  (Modified Grain method)
    Subcooled liquid VP: 4.6E-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):  0.02717
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46378 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.321E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -7.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3988
   Biowin2 (Non-Linear Model)     :   0.0163
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7797  (months      )
   Biowin4 (Primary Survey Model) :   3.1244  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1241
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2066
 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):  6.13E-007 Pa (4.6E-009 mm Hg)
  Log Koa (Koawin est  ): 13.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.89 
       Octanol/air (Koa) model:  11.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.4297 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.502 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.178E+005
      Log Koc:  5.963 

 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 = 3.767 (BCF = 5851)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.754E+006  hours   (1.564E+005 days)
    Half-Life from Model Lake : 4.095E+007  hours   (1.706E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.32  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       0.0303          3            1000       
   Water     3.6             1.44e+003    1000       
   Soil      43.8            2.88e+003    1000       
   Sediment  52.5            1.3e+004     0          
     Persistence Time: 3.7e+003 hr




                    

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