ChemSpider 2D Image | Dimethyl 5-[(cyclohexylcarbonyl)amino]isophthalate | C17H21NO5

Dimethyl 5-[(cyclohexylcarbonyl)amino]isophthalate

  • Molecular FormulaC17H21NO5
  • Average mass319.352 Da
  • Monoisotopic mass319.141968 Da
  • ChemSpider ID790173

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

1,3-Benzenedicarboxylic acid, 5-[(cyclohexylcarbonyl)amino]-, dimethyl ester [ACD/Index Name]
5-[(Cyclohexylcarbonyl)amino]isophtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 5-[(cyclohexylcarbonyl)amino]isophthalate [ACD/IUPAC Name]
Dimethyl-5-[(cyclohexylcarbonyl)amino]isophthalat [German] [ACD/IUPAC Name]
353787-77-6 [RN]
5-(Cyclohexanecarbonyl-amino)-isophthalic acid dimethyl ester
AC1LIF8H
AGN-PC-0JXUVJ
BBL034298
dimethyl 5-(cyclohexanecarbonylamino)benzene-1,3-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11841644 [DBID]
ZINC00102699 [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: 510.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.1±3.0 kJ/mol
    Flash Point: 262.5±27.3 °C
    Index of Refraction: 1.565
    Molar Refractivity: 85.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.17
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 352.96
    ACD/KOC (pH 5.5): 2318.80
    ACD/LogD (pH 7.4): 3.65
    ACD/BCF (pH 7.4): 352.96
    ACD/KOC (pH 7.4): 2318.80
    Polar Surface Area: 82 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 260.8±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-008  (Modified Grain method)
    Subcooled liquid VP: 4.61E-007 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):  11.01
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  542.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.420E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -10.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1540
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7196  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0503  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7127
   Biowin6 (MITI Non-Linear Model):   0.6311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3941
 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):  6.15E-005 Pa (4.61E-007 mm Hg)
  Log Koa (Koawin est  ): 14.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0488 
       Octanol/air (Koa) model:  34.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.638 
       Mackay model           :  0.796 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4438 E-12 cm3/molecule-sec
      Half-Life =     0.650 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.717 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  195.1
      Log Koc:  2.290 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.289E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.755  days   
  Kb Half-Life at pH 7:     127.552  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.945 (BCF = 88.09)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.245E+009  hours   (9.355E+007 days)
    Half-Life from Model Lake : 2.449E+010  hours   (1.021E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       1.13e-005       15.6         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.72            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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