ChemSpider 2D Image | Dimethyl 5-[(phenylcarbamoyl)amino]isophthalate | C17H16N2O5

Dimethyl 5-[(phenylcarbamoyl)amino]isophthalate

  • Molecular FormulaC17H16N2O5
  • Average mass328.319 Da
  • Monoisotopic mass328.105927 Da
  • ChemSpider ID775803

More details:

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

1,3-Benzenedicarboxylic acid, 5-[[(phenylamino)carbonyl]amino]-, dimethyl ester [ACD/Index Name]
5-[(Phénylcarbamoyl)amino]isophtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 5-[(phenylcarbamoyl)amino]isophthalate [ACD/IUPAC Name]
Dimethyl-5-[(phenylcarbamoyl)amino]isophthalat [German] [ACD/IUPAC Name]
1,3-dimethyl 5-[(phenylcarbamoyl)amino]benzene-1,3-dicarboxylate
401577-80-8 [RN]
5-(3-Phenyl-ureido)-isophthalic acid dimethyl ester
dimethyl 5-[(anilinocarbonyl)amino]isophthalate
dimethyl 5-[(phenylcarbamoyl)amino]benzene-1,3-dicarboxylate
METHYL 3-(METHOXYCARBONYL)-5-((PHENYLAMINO)CARBONYLAMINO)BENZOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00461285 [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: 403.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 198.0±25.9 °C
Index of Refraction: 1.641
Molar Refractivity: 88.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 161.81
ACD/KOC (pH 5.5): 1326.82
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 161.80
ACD/KOC (pH 7.4): 1326.77
Polar Surface Area: 94 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 245.6±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.5E-009  (Modified Grain method)
    Subcooled liquid VP: 2.7E-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):  21.43
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.84393 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.512E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -12.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0677
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7760  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8369  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4894
   Biowin6 (MITI Non-Linear Model):   0.2572
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4754
 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):  3.6E-005 Pa (2.7E-007 mm Hg)
  Log Koa (Koawin est  ): 15.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0833 
       Octanol/air (Koa) model:  1.4E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.751 
       Mackay model           :  0.87 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.1799 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.841 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.81 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  273.1
      Log Koc:  2.436 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.971E-001  L/mol-sec
  Kb Half-Life at pH 8:      40.709  days   
  Kb Half-Life at pH 7:       1.115  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.636 (BCF = 43.27)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.301E+011  hours   (9.589E+009 days)
    Half-Life from Model Lake :  2.51E+012  hours   (1.046E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       4.01e-007       5.68         1000       
   Water     16.8            360          1000       
   Soil      82.9            720          1000       
   Sediment  0.297           3.24e+003    0          
     Persistence Time: 775 hr

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