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- Non-standard isotope

(E)-Chloro(1,2-²H₂)ethene

ChemSpider ID: 10431638
Molecular Formula: C₂HD₂Cl
Monoisotopic mass: 64.004883 Da
Systematic name

(E)-Chloro(1,2-²H₂)ethene
SMILES and InChIs

SMILES:

[2H][C@H]=C(Cl)[2H] Copied

Std. InChI:

InChI=1S/C2H3Cl/c1-2-3/h2H,1H2/i1D,2D/b2-1+ Copied

Std. InChIKey:

BZHJMEDXRYGGRV-NWXJDEBISA-N Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	1.44	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.44	ACD/LogD (pH 7.4):	1.44
ACD/BCF (pH 5.5):	7.32	ACD/BCF (pH 7.4):	7.32
ACD/KOC (pH 5.5):	144.75	ACD/KOC (pH 7.4):	144.75
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	0 Å²
Index of Refraction:	1.384	Molar Refractivity:	15.889 cm³
Molar Volume:	68.027 cm³	Polarizability:	6.299 10^-24cm³
Surface Tension:	17.5160007476807 dyne/cm	Density:	0.948 g/cm³
Flash Point:	-55.958 °C	Enthalpy of Vaporization:	23.039 kJ/mol
Boiling Point:	-10.545 °C at 760 mmHg	Vapour Pressure:	2579.74291992188 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  3.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -122.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -153.7 deg C
    BP  (exp database):  -13.3 deg C
    VP  (exp database):  2.98E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5631
       log Kow used: 1.62 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8800 mg/L (25 deg C)
        Exper. Ref:  DELASSUS,PT & SCHMIDT,DD (1981)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4120.2 mg/L
    Wat Sol (Exper. database match) =  8800.00
       Exper. Ref:  DELASSUS,PT & SCHMIDT,DD (1981)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-002  atm-m3/mole
   Group Method:   5.60E-002  atm-m3/mole
   Exper Database: 2.78E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.110E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  0.056  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6064
   Biowin2 (Non-Linear Model)     :   0.5667
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8879  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6570  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5459
   Biowin6 (MITI Non-Linear Model):   0.5418
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6009
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.97E+005 Pa (2.98E+003 mm Hg)
  Log Koa (Koawin est  ): 1.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E-012 
       Octanol/air (Koa) model:  8.99E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.73E-010 
       Mackay model           :  6.04E-010 
       Octanol/air (Koa) model:  7.2E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5230 E-12 cm3/molecule-sec
      Half-Life =     1.937 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.240 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.025025 E-17 cm3/molecule-sec
      Half-Life =    45.794 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 4.38E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.74
      Log Koc:  1.376 

 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 = 0.550 (BCF = 3.548)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.0278 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.8234  hours   (49.40 min)
    Half-Life from Model Lake :      75.27  hours   (3.136 days)

 Removal In Wastewater Treatment:
    Total removal:              91.54  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.48  percent
    Total to Air:               91.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       30              35.7         1000       
   Water     66.8            360          1000       
   Soil      2.95            720          1000       
   Sediment  0.17            3.24e+003    0          
     Persistence Time: 92.5 hr