ChemSpider 2D Image | 2-Methyl-2-propanyl 3-({[4-(cyclohexylcarbamoyl)cyclohexyl]methyl}carbamoyl)-3,4-dihydro-2(1H)-isoquinolinecarboxylate | C29H43N3O4

2-Methyl-2-propanyl 3-({[4-(cyclohexylcarbamoyl)cyclohexyl]methyl}carbamoyl)-3,4-dihydro-2(1H)-isoquinolinecarboxylate

  • Molecular FormulaC29H43N3O4
  • Average mass497.669 Da
  • Monoisotopic mass497.325348 Da
  • ChemSpider ID4091145

More details:

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

2(1H)-Isoquinolinecarboxylic acid, 3-[[[[4-[(cyclohexylamino)carbonyl]cyclohexyl]methyl]amino]carbonyl]-3,4-dihydro-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 3-({[4-(cyclohexylcarbamoyl)cyclohexyl]methyl}carbamoyl)-3,4-dihydro-2(1H)-isoquinolinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3-({[4-(cyclohexylcarbamoyl)cyclohexyl]methyl}carbamoyl)-3,4-dihydro-2(1H)-isochinolincarboxylat [German] [ACD/IUPAC Name]
3-({[4-(Cyclohexylcarbamoyl)cyclohexyl]méthyl}carbamoyl)-3,4-dihydro-2(1H)-isoquinoléinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-butyl 3-({[4-(cyclohexylcarbamoyl)cyclohexyl]methyl}carbamoyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 722.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.5±3.0 kJ/mol
Flash Point: 390.4±32.9 °C
Index of Refraction: 1.568
Molar Refractivity: 140.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1634.01
ACD/KOC (pH 5.5): 6944.58
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1634.02
ACD/KOC (pH 7.4): 6944.59
Polar Surface Area: 88 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 428.7±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-016  (Modified Grain method)
    Subcooled liquid VP: 4.47E-013 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):  0.01012
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2959 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.569E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -13.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8812
   Biowin2 (Non-Linear Model)     :   0.7663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6573  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2916
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2798
 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):  5.96E-011 Pa (4.47E-013 mm Hg)
  Log Koa (Koawin est  ): 19.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.03E+004 
       Octanol/air (Koa) model:  1.11E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.5819 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.500 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    :  8.374E+005
      Log Koc:  5.923 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.774E-014  L/mol-sec
  Kb Half-Life at pH 8: 3.804E+011  years  
  Kb Half-Life at pH 7: 3.804E+012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.686 (BCF = 4853)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.838E+012  hours   (2.016E+011 days)
    Half-Life from Model Lake : 5.277E+013  hours   (2.199E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.58  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       0.00127         3            1000       
   Water     1.66            4.32e+003    1000       
   Soil      65.3            8.64e+003    1000       
   Sediment  33              3.89e+004    0          
     Persistence Time: 1.15e+004 hr

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