ChemSpider 2D Image | ER9600000 | C4H4Cl2

ER9600000

  • Molecular FormulaC4H4Cl2
  • Average mass122.981 Da
  • Monoisotopic mass121.969009 Da
  • ChemSpider ID12627

More details:






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

1,4-Dichlor-2-butin [German] [ACD/IUPAC Name]
1,4-Dichlorbut-2-in
1,4-Dichloro-2-butyne [ACD/IUPAC Name]
1,4-Dichloro-2-butyne [French] [ACD/IUPAC Name]
1,4-dichlorobut-2-yne
212-474-8 [EINECS]
2-Butyne, 1,4-dichloro- [ACD/Index Name]
821-10-3 [RN]
ER9600000
G2UU2G [WLN]
More...

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

35600_FLUKA [DBID]
AI3-26930 [DBID]
BRN 0635740 [DBID]
CCRIS 4693 [DBID]
D59607_ALDRICH [DBID]
NSC 30603 [DBID]
NSC30603 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 165.5±0.0 °C at 760 mmHg
Vapour Pressure: 2.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.5±3.0 kJ/mol
Flash Point: 70.7±13.9 °C
Index of Refraction: 1.474
Molar Refractivity: 28.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.29
ACD/KOC (pH 5.5): 310.70
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.29
ACD/KOC (pH 7.4): 310.70
Polar Surface Area: 0 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 100.6±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) =  2.10
    Log Kow (Exper. database match) =  2.01
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  166.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  165.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1879
       log Kow used: 2.01 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1332.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.671E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (exp database)
  Log Kaw used:  -1.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4662
   Biowin2 (Non-Linear Model)     :   0.0799
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5810  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4473
   Biowin6 (MITI Non-Linear Model):   0.1909
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8587
 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):  235 Pa (1.76 mm Hg)
  Log Koa (Koawin est  ): 3.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E-008 
       Octanol/air (Koa) model:  4.62E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.62E-007 
       Mackay model           :  1.02E-006 
       Octanol/air (Koa) model:  3.7E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3050 E-12 cm3/molecule-sec
      Half-Life =     0.656 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.872 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.002430 E-17 cm3/molecule-sec
      Half-Life =   471.604 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 7.42E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149
      Log Koc:  2.173 

 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 = 0.848 (BCF = 7.042)
       log Kow used: 2.01 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00133 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.62  hours
    Half-Life from Model Lake :      110.7  hours   (4.611 days)

 Removal In Wastewater Treatment:
    Total removal:              36.65  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.57  percent
    Total to Air:               35.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.57            15.7         1000       
   Water     51              900          1000       
   Soil      40.2            1.8e+003     1000       
   Sediment  0.199           8.1e+003     0          
     Persistence Time: 176 hr




                    

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