ChemSpider 2D Image | MFCD02066396 | C10H10Cl2N2O2

MFCD02066396

  • Molecular FormulaC10H10Cl2N2O2
  • Average mass261.105 Da
  • Monoisotopic mass260.011932 Da
  • ChemSpider ID4646008

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-Chloro[(2-chlorophényl)hydrazono]acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-chloro-2-[2-(2-chlorophenyl)hydrazinylidene]-, ethyl ester, (2Z)- [ACD/Index Name]
Ethyl (2Z)-chloro[(2-chlorophenyl)hydrazono]acetate [ACD/IUPAC Name]
Ethyl-(2Z)-chlor[(2-chlorphenyl)hydrazono]acetat [German] [ACD/IUPAC Name]
MFCD02066396
28317-49-9 [RN]
2-chloro-2-(2-chloro-phenyl-hydrazono)-acetic acid ethyl ester
A819411
AC1NYVOJ
AKOS025117222
More...

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

AF-886/30566005 [DBID]
ZINC08385660 [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: 332.8±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 155.1±28.4 °C
Index of Refraction: 1.561
Molar Refractivity: 63.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 611.22
ACD/KOC (pH 5.5): 3435.26
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 611.07
ACD/KOC (pH 7.4): 3434.42
Polar Surface Area: 51 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 42.4±7.0 dyne/cm
Molar Volume: 196.1±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.8E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000397 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):  47.12
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  256.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.416E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -5.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5036
   Biowin2 (Non-Linear Model)     :   0.3804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3826  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4340  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3690
   Biowin6 (MITI Non-Linear Model):   0.0762
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1557
 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):  0.0529 Pa (0.000397 mm Hg)
  Log Koa (Koawin est  ): 8.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.67E-005 
       Octanol/air (Koa) model:  8.81E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00204 
       Mackay model           :  0.00451 
       Octanol/air (Koa) model:  0.007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5562 E-12 cm3/molecule-sec
      Half-Life =     0.789 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.468 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00328 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  401.5
      Log Koc:  2.604 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.679 (BCF = 47.78)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  8.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.129E+004  hours   (470.5 days)
    Half-Life from Model Lake : 1.233E+005  hours   (5138 days)

 Removal In Wastewater Treatment:
    Total removal:               6.54  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.324           18.9         1000       
   Water     15.7            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.437           8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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