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Search term: MF = 'C_{12}H_{13}Cl_{2}NO_{3}'
ChemSpider 2D Image | Methyl 5-[(3,4-dichlorophenyl)amino]-5-oxopentanoate | C12H13Cl2NO3

Methyl 5-[(3,4-dichlorophenyl)amino]-5-oxopentanoate

  • Molecular FormulaC12H13Cl2NO3
  • Average mass290.142 Da
  • Monoisotopic mass289.027252 Da
  • ChemSpider ID1663523

More details:

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

5-[(3,4-Dichlorophényl)amino]-5-oxopentanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-[(3,4-dichlorophenyl)amino]-5-oxopentanoate [ACD/IUPAC Name]
Methyl-5-[(3,4-dichlorphenyl)amino]-5-oxopentanoat [German] [ACD/IUPAC Name]
Pentanoic acid, 5-[(3,4-dichlorophenyl)amino]-5-oxo-, methyl ester [ACD/Index Name]
methyl 5-(3,4-dichloroanilino)-5-oxopentanoate

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

MLS000051590 [DBID]
SMR000080068 [DBID]
ZINC02872309 [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: 454.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 228.7±28.7 °C
Index of Refraction: 1.568
Molar Refractivity: 70.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 224.24
ACD/KOC (pH 5.5): 1675.93
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 224.24
ACD/KOC (pH 7.4): 1675.92
Polar Surface Area: 55 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 215.9±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-007  (Modified Grain method)
    Subcooled liquid VP: 3.4E-006 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):  45.7
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.878 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.691E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -9.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6289
   Biowin2 (Non-Linear Model)     :   0.8359
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2308  (months      )
   Biowin4 (Primary Survey Model) :   3.5328  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5050
   Biowin6 (MITI Non-Linear Model):   0.2161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6524
 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):  0.000453 Pa (3.4E-006 mm Hg)
  Log Koa (Koawin est  ): 12.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00662 
       Octanol/air (Koa) model:  0.344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.193 
       Mackay model           :  0.346 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.4660 E-12 cm3/molecule-sec
      Half-Life =     1.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.161 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.27 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  181.4
      Log Koc:  2.259 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.542 (BCF = 34.82)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.023E+007  hours   (2.926E+006 days)
    Half-Life from Model Lake : 7.662E+008  hours   (3.192E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       9.57e-005       30.3         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.227           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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