ChemSpider 2D Image | 2-Isopropyl-5-methylcyclohexyl 3-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl)benzoate | C26H33NO4

2-Isopropyl-5-methylcyclohexyl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-4-yl)benzoate

  • Molecular FormulaC26H33NO4
  • Average mass423.544 Da
  • Monoisotopic mass423.240967 Da
  • ChemSpider ID2373043

More details:

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

2-Isopropyl-5-methylcyclohexyl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-4-yl)benzoate [ACD/IUPAC Name]
2-Isopropyl-5-methylcyclohexyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-4-yl)benzoat [German] [ACD/IUPAC Name]
3-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]déc-4-yl)benzoate de 2-isopropyl-5-méthylcyclohexyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-(octahydro-1,3-dioxo-4,7-methano-2H-isoindol-2-yl)-, 5-methyl-2-(1-methylethyl)cyclohexyl ester [ACD/Index Name]
2-isopropyl-5-methylcyclohexyl 3-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)benzoate
5-methyl-2-(propan-2-yl)cyclohexyl 3-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)benzoate

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

AK-918/11940082 [DBID]
BAS 00817995 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 610.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 323.2±26.8 °C
Index of Refraction: 1.586
Molar Refractivity: 117.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 5.67
ACD/BCF (pH 5.5): 12053.11
ACD/KOC (pH 5.5): 29029.47
ACD/LogD (pH 7.4): 5.67
ACD/BCF (pH 7.4): 12053.11
ACD/KOC (pH 7.4): 29029.47
Polar Surface Area: 64 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 348.8±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):  585.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.07E-013  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  0.07042
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0058344 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.804E-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:  -6.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7201
   Biowin2 (Non-Linear Model)     :   0.7453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4034  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4656  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0153
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2223
 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):  2.41E-008 Pa (1.81E-010 mm Hg)
  Log Koa (Koawin est  ): 12.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  124 
       Octanol/air (Koa) model:  0.288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.0842 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.124 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    :  6.442E+004
      Log Koc:  4.809 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.216E-002  L/mol-sec
  Kb Half-Life at pH 8:     190.275  days   
  Kb Half-Life at pH 7:       5.209  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.350 (BCF = 2238)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.171E+005  hours   (1.321E+004 days)
    Half-Life from Model Lake : 3.459E+006  hours   (1.441E+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       0.123           6.25         1000       
   Water     8.66            900          1000       
   Soil      56.9            1.8e+003     1000       
   Sediment  34.4            8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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