ChemSpider 2D Image | LT2800000 | C4H2Cl2O2

LT2800000

  • Molecular FormulaC4H2Cl2O2
  • Average mass152.964 Da
  • Monoisotopic mass151.943192 Da
  • ChemSpider ID4482991
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Butendioyldichlorid [German] [ACD/IUPAC Name]
(2E)-2-Butenedioyl dichloride [ACD/IUPAC Name]
(2E)-But-2-endioyldichlorid
(2E)-But-2-enedioyl dichloride
211-005-4 [EINECS]
2-Butenedioyl dichloride [ACD/Index Name] [ACD/IUPAC Name]
2-Butenedioyl dichloride, (2E)- [ACD/Index Name]
627-63-4 [RN]
Butenedioyl chloride
Dichlorure de (2E)-2-butènedioyle [French] [ACD/IUPAC Name]
More...

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

B95L4812RG [DBID]
151386_ALDRICH [DBID]
47960_FLUKA [DBID]
AI3-14665 [DBID]
BRN 1721342 [DBID]
NCGC00090945-01 [DBID]
TL 189 [DBID]
UN1780 [DBID]
UNII:B95L4812RG [DBID]
UNII-B95L4812RG [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 162.5±0.0 °C at 760 mmHg
Vapour Pressure: 2.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.9±3.0 kJ/mol
Flash Point: 73.9±0.0 °C
Index of Refraction: 1.490
Molar Refractivity: 30.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.09
ACD/KOC (pH 5.5): 155.37
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.09
ACD/KOC (pH 7.4): 155.37
Polar Surface Area: 34 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 105.2±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) =  0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  189.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  159 deg C
    VP  (exp database):  2.07E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.047e+004
       log Kow used: 0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22433 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.145E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.10  (KowWin est)
  Log Kaw used:  -4.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6747
   Biowin2 (Non-Linear Model)     :   0.6977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8611  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6270  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2694
   Biowin6 (MITI Non-Linear Model):   0.1379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6890
 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):  276 Pa (2.07 mm Hg)
  Log Koa (Koawin est  ): 4.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-008 
       Octanol/air (Koa) model:  3.8E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.93E-007 
       Mackay model           :  8.7E-007 
       Octanol/air (Koa) model:  3.04E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9090 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =   7.8400 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.548 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.364 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 6.31E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.417
      Log Koc:  0.151 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      365.1  hours   (15.21 days)
    Half-Life from Model Lake :       4087  hours   (170.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.18            33.2         1000       
   Water     46.3            360          1000       
   Soil      50.4            720          1000       
   Sediment  0.0857          3.24e+003    0          
     Persistence Time: 354 hr




                    

Click to predict properties on the Chemicalize site






Advertisement