ChemSpider 2D Image | Dimethyl 2-[(cyclopentylcarbonyl)amino]terephthalate | C16H19NO5

Dimethyl 2-[(cyclopentylcarbonyl)amino]terephthalate

  • Molecular FormulaC16H19NO5
  • Average mass305.326 Da
  • Monoisotopic mass305.126312 Da
  • ChemSpider ID1037539

More details:

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

1,4-Benzenedicarboxylic acid, 2-[(cyclopentylcarbonyl)amino]-, dimethyl ester [ACD/Index Name]
1,4-dimethyl 2-cyclopentaneamidobenzene-1,4-dicarboxylate
2-[(Cyclopentylcarbonyl)amino]téréphtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 2-[(cyclopentylcarbonyl)amino]terephthalate [ACD/IUPAC Name]
Dimethyl-2-[(cyclopentylcarbonyl)amino]terephthalat [German] [ACD/IUPAC Name]
2-(Cyclopentanecarbonyl-amino)-terephthalic acid dimethyl ester
303136-51-8 [RN]
AC1LO70X
AGN-PC-0K2DB6
AKOS001127199
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-548/11989861 [DBID]
ZINC01016964 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 505.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.5±3.0 kJ/mol
    Flash Point: 259.5±27.3 °C
    Index of Refraction: 1.575
    Molar Refractivity: 80.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 195.82
    ACD/KOC (pH 5.5): 1520.99
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 195.82
    ACD/KOC (pH 7.4): 1520.99
    Polar Surface Area: 82 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 243.1±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-008  (Modified Grain method)
    Subcooled liquid VP: 9.5E-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):  16.09
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1110.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.889E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -10.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1607
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7506  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0706  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7347
   Biowin6 (MITI Non-Linear Model):   0.6693
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2741
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000127 Pa (9.5E-007 mm Hg)
  Log Koa (Koawin est  ): 14.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0237 
       Octanol/air (Koa) model:  37.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.461 
       Mackay model           :  0.655 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2699 E-12 cm3/molecule-sec
      Half-Life =     1.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.498 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.558 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108
      Log Koc:  2.033 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.035E-001  L/mol-sec
  Kb Half-Life at pH 8:      26.433  days   
  Kb Half-Life at pH 7:     264.327  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.871 (BCF = 74.28)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.915E+009  hours   (1.214E+008 days)
    Half-Life from Model Lake :  3.18E+010  hours   (1.325E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       1.27e-005       25           1000       
   Water     16.3            360          1000       
   Soil      83.2            720          1000       
   Sediment  0.525           3.24e+003    0          
     Persistence Time: 782 hr

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