Found 169 results

Search term: MF = 'C_{27}H_{44}N_{2}O_{2}'
ChemSpider 2D Image | 8a,10a-Dimethyl-11-(6-methyl-2-heptanyl)-3,5,7,8,8a,8b,9,10,10a,11,12,13,13a,13b-tetradecahydro-1H-azepino[3,4-b]indeno[5,4-d]azepine-2,6-dione | C27H44N2O2

8a,10a-Dimethyl-11-(6-methyl-2-heptanyl)-3,5,7,8,8a,8b,9,10,10a,11,12,13,13a,13b-tetradecahydro-1H-azepino[3,4-b]indeno[5,4-d]azepine-2,6-dione

  • Molecular FormulaC27H44N2O2
  • Average mass428.651 Da
  • Monoisotopic mass428.340271 Da
  • ChemSpider ID249163

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)-3,5,7,8,8a,8b,9,10,10a,11,12,13,13a,13b-tetradecahydro-8a,10a-dimethyl- [ACD/Index Name]
8a,10a-Dimethyl-11-(6-methyl-2-heptanyl)-3,5,7,8,8a,8b,9,10,10a,11,12,13,13a,13b-tetradecahydro-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)-3,5,7,8,8a,8b,9,10,10a,11,12,13,13a,13b-tetradecahydro-1H-azepino[3,4-b]indeno[5,4-d]azepine-2,6-dione [ACD/IUPAC Name]
8a,10a-Diméthyl-11-(6-méthyl-2-heptanyl)-3,5,7,8,8a,8b,9,10,10a,11,12,13,13a,13b-tétradécahydro-1H-azépino[3,4-b]indéno[5,4-d]azépine-2,6-dione [French] [ACD/IUPAC Name]
14772-28-2 [RN]
8a,10a-dimethyl-11-(6-methylheptan-2-yl)-3,5,7,8,8a,8b,9,10,10a,11,12,13,13a,13b-tetradecahydro-1h-azepino[3,4-b]indeno[5,4-d]azepine-2,6-dione

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

NSC136991 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 608.8±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 161.6±30.5 °C
Index of Refraction: 1.539
Molar Refractivity: 126.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.82
ACD/LogD (pH 5.5): 6.81
ACD/BCF (pH 5.5): 88289.59
ACD/KOC (pH 5.5): 120742.87
ACD/LogD (pH 7.4): 6.81
ACD/BCF (pH 7.4): 88289.59
ACD/KOC (pH 7.4): 120742.87
Polar Surface Area: 58 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 42.2±5.0 dyne/cm
Molar Volume: 402.1±5.0 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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-013  (Modified Grain method)
    Subcooled liquid VP: 4.86E-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):  0.06601
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4284 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.042E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -7.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5959
   Biowin2 (Non-Linear Model)     :   0.2419
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7192  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3333  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0684
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3755
 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):  6.48E-009 Pa (4.86E-011 mm Hg)
  Log Koa (Koawin est  ): 12.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  463 
       Octanol/air (Koa) model:  1.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.1968 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.543 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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 = 3.346 (BCF = 2220)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  8.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.491E+006  hours   (6.213E+004 days)
    Half-Life from Model Lake : 1.627E+007  hours   (6.777E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.0184          3.03         1000       
   Water     3.39            4.32e+003    1000       
   Soil      67.8            8.64e+003    1000       
   Sediment  28.8            3.89e+004    0          
     Persistence Time: 6.73e+003 hr

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