ChemSpider 2D Image | 8a,10a-Dimethyl-11-(6-methyl-2-heptanyl)hexadecahydro-1H-azepino[3,4-b]indeno[5,4-d]azepine-2,6-dione | C27H46N2O2

8a,10a-Dimethyl-11-(6-methyl-2-heptanyl)hexadecahydro-1H-azepino[3,4-b]indeno[5,4-d]azepine-2,6-dione

  • Molecular FormulaC27H46N2O2
  • Average mass430.666 Da
  • Monoisotopic mass430.355927 Da
  • ChemSpider ID249182

More details:

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

1H-Azepino[3,4-b]indeno[5,4-d]azepine-2,6-dione, 11-(1,5-dimethylhexyl)hexadecahydro-8a,10a-dimethyl- [ACD/Index Name]
8a,10a-Dimethyl-11-(6-methyl-2-heptanyl)hexadecahydro-1H-azepino[3,4-b]indeno[5,4-d]azepin-2,6-dion [German] [ACD/IUPAC Name]
8a,10a-Dimethyl-11-(6-methyl-2-heptanyl)hexadecahydro-1H-azepino[3,4-b]indeno[5,4-d]azepine-2,6-dione [ACD/IUPAC Name]
8a,10a-Diméthyl-11-(6-méthyl-2-heptanyl)hexadécahydro-1H-azépino[3,4-b]indéno[5,4-d]azépine-2,6-dione [French] [ACD/IUPAC Name]
38014-78-7 [RN]
8a,10a-dimethyl-11-(6-methylheptan-2-yl)hexadecahydro-1h-azepino[3,4-b]indeno[5,4-d]azepine-2,6-dione

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

NSC137011 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 604.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 157.3±26.9 °C
Index of Refraction: 1.497
Molar Refractivity: 125.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 5.16
ACD/BCF (pH 5.5): 4901.14
ACD/KOC (pH 5.5): 15244.28
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4901.16
ACD/KOC (pH 7.4): 15244.33
Polar Surface Area: 58 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 429.7±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-013  (Modified Grain method)
    Subcooled liquid VP: 6.14E-011 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):  0.05421
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2971 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.693E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -7.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5950
   Biowin2 (Non-Linear Model)     :   0.2367
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7148  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3304  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0884
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3826
 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):  8.19E-009 Pa (6.14E-011 mm Hg)
  Log Koa (Koawin est  ): 13.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  366 
       Octanol/air (Koa) model:  5.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.6565 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.869 Hrs
   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    :  3.475E+006
      Log Koc:  6.541 

 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 = 3.412 (BCF = 2583)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.86E+006  hours   (2.025E+005 days)
    Half-Life from Model Lake : 5.302E+007  hours   (2.209E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       0.0209          3.74         1000       
   Water     3.11            4.32e+003    1000       
   Soil      65.7            8.64e+003    1000       
   Sediment  31.2            3.89e+004    0          
     Persistence Time: 7.08e+003 hr

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