ChemSpider 2D Image | 1560178 | C4H6Cl2

1560178

  • Molecular FormulaC4H6Cl2
  • Average mass124.996 Da
  • Monoisotopic mass123.984657 Da
  • ChemSpider ID15073

More details:






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

1,1-Bis(chloromethyl)ethylene
1560178
1871-57-4 [RN]
1-Propene, 3-chloro-2- (chloromethyl)-
1-Propene, 3-chloro-2-(chloromethyl)- [ACD/Index Name]
217-489-3 [EINECS]
3-Chlor-2-(chlormethyl)-1-propen [German] [ACD/IUPAC Name]
3-Chloro-2-(chloromethyl)-1-propene [ACD/IUPAC Name]
3-Chloro-2-(chlorométhyl)-1-propène [French] [ACD/IUPAC Name]
3-Chloro-2-(chloromethyl)prop-1-ene
More...

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

1XTP1GFW2A [DBID]
24101_FLUKA [DBID]
277347_ALDRICH [DBID]
BRN 1560178 [DBID]
C31104_ALDRICH [DBID]
NSC 88138 [DBID]
NSC88138 [DBID]
UNII:1XTP1GFW2A [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 138.0±0.0 °C at 760 mmHg
Vapour Pressure: 8.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.0±3.0 kJ/mol
Flash Point: 36.7±0.0 °C
Index of Refraction: 1.445
Molar Refractivity: 29.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 33.15
ACD/KOC (pH 5.5): 426.59
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 33.15
ACD/KOC (pH 7.4): 426.59
Polar Surface Area: 0 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 112.2±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  142.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -62.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.96  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -14 deg C
    BP  (exp database):  138 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  445.1
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  714.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-002  atm-m3/mole
   Group Method:   8.10E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.572E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -0.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4653
   Biowin2 (Non-Linear Model)     :   0.0779
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5766  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4537
   Biowin6 (MITI Non-Linear Model):   0.1907
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7117
 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):  855 Pa (6.41 mm Hg)
  Log Koa (Koawin est  ): 2.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.51E-009 
       Octanol/air (Koa) model:  1.71E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.27E-007 
       Mackay model           :  2.81E-007 
       Octanol/air (Koa) model:  1.37E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.3985 E-12 cm3/molecule-sec
      Half-Life =     0.352 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.222 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.141750 E-17 cm3/molecule-sec
      Half-Life =     8.085 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.04E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130.8
      Log Koc:  2.117 

 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 = 1.405 (BCF = 25.4)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  0.00081 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.949  hours
    Half-Life from Model Lake :        115  hours   (4.792 days)

 Removal In Wastewater Treatment:
    Total removal:              28.25  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     3.23  percent
    Total to Air:               24.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.64            7.58         1000       
   Water     22.1            900          1000       
   Soil      75.9            1.8e+003     1000       
   Sediment  0.283           8.1e+003     0          
     Persistence Time: 427 hr




                    

Click to predict properties on the Chemicalize site






Advertisement