ChemSpider 2D Image | Ethyl 4-[({[(1-chloropropylidene)amino]oxy}carbonyl)amino]benzoate | C13H15ClN2O4

Ethyl 4-[({[(1-chloropropylidene)amino]oxy}carbonyl)amino]benzoate

  • Molecular FormulaC13H15ClN2O4
  • Average mass298.722 Da
  • Monoisotopic mass298.072021 Da
  • ChemSpider ID339913

More details:

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

4-[({[(1-Chloropropylidène)amino]oxy}carbonyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[[(1-chloropropylidene)amino]oxy]carbonyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-[({[(1-chloropropylidene)amino]oxy}carbonyl)amino]benzoate [ACD/IUPAC Name]
Ethyl-4-[({[(1-chlorpropyliden)amino]oxy}carbonyl)amino]benzoat [German] [ACD/IUPAC Name]
ethyl 4-[(2-chloro-1-azabut-1-enyloxy)carbonylamino]benzoate

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

NCI60_025540 [DBID]
NSC672044 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.541
Molar Refractivity: 74.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 278.77
ACD/KOC (pH 5.5): 1958.44
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 278.73
ACD/KOC (pH 7.4): 1958.17
Polar Surface Area: 77 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 41.6±7.0 dyne/cm
Molar Volume: 238.0±7.0 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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.77E-005  (Modified Grain method)
    Subcooled liquid VP: 9.5E-005 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):  13.3
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3003 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.296E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -8.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6681
   Biowin2 (Non-Linear Model)     :   0.7298
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5061  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5451  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3008
   Biowin6 (MITI Non-Linear Model):   0.0515
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5044
 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):  0.0127 Pa (9.5E-005 mm Hg)
  Log Koa (Koawin est  ): 11.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000237 
       Octanol/air (Koa) model:  0.0948 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00848 
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  0.884 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.5528 E-12 cm3/molecule-sec
      Half-Life =     0.646 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.754 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.33
      Log Koc:  1.702 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.890E-001  L/mol-sec
  Kb Half-Life at pH 8:      27.757  days   
  Kb Half-Life at pH 7:     277.574  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.980 (BCF = 95.58)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.298E+006  hours   (2.208E+005 days)
    Half-Life from Model Lake :  5.78E+007  hours   (2.408E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.00143         15.5         1000       
   Water     11.7            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.805           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

Click to predict properties on the Chemicalize site


Advertisement