ChemSpider 2D Image | (2S,3S)-2,3-Dichlorobutane | C4H8Cl2

(2S,3S)-2,3-Dichlorobutane

  • Molecular FormulaC4H8Cl2
  • Average mass127.012 Da
  • Monoisotopic mass126.000305 Da
  • ChemSpider ID10430336

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3S)-2,3-Dichlorbutan [German] [ACD/IUPAC Name]
(2S,3S)-2,3-Dichlorobutane [ACD/IUPAC Name]
(2S,3S)-2,3-Dichlorobutane [French] [ACD/IUPAC Name]
Butane, 2,3-dichloro-, (2S,3S)- [ACD/Index Name]
2211-67-8 [RN]
231-486-4 [EINECS]
7581-97-7 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 110.5±8.0 °C at 760 mmHg
Vapour Pressure: 27.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.5±3.0 kJ/mol
Flash Point: 18.3±0.0 °C
Index of Refraction: 1.425
Molar Refractivity: 30.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.87
ACD/KOC (pH 5.5): 460.28
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.87
ACD/KOC (pH 7.4): 460.28
Polar Surface Area: 0 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 24.6±3.0 dyne/cm
Molar Volume: 118.1±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  97.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -82.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  17.1  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -80 deg C
    BP  (exp database):  118 deg C
    VP  (exp database):  2.44E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  498.6
       log Kow used: 2.67 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  562 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN
     Water Sol (Exper. database match) =  562 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1199.7 mg/L
    Wat Sol (Exper. database match) =  562.00
       Exper. Ref:  BEILSTEIN
    Wat Sol (Exper. database match) =  562.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-002  atm-m3/mole
   Group Method:   5.11E-004  atm-m3/mole
   Exper Database: 7.26E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.731E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -0.528  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4643
   Biowin2 (Non-Linear Model)     :   0.0758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5721  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4633  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2359
   Biowin6 (MITI Non-Linear Model):   0.0704
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3159
 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):  3.25E+003 Pa (24.4 mm Hg)
  Log Koa (Koawin est  ): 3.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22E-010 
       Octanol/air (Koa) model:  3.87E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.33E-008 
       Mackay model           :  7.38E-008 
       Octanol/air (Koa) model:  3.1E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6287 E-12 cm3/molecule-sec
      Half-Life =    17.013 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.35E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.8
      Log Koc:  2.029 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.014E-008  L/mol-sec
  Kb Half-Life at pH 8: 2.166E+006  years  
  Kb Half-Life at pH 7: 2.166E+007  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.353 (BCF = 22.57)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  0.00726 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.241  hours
    Half-Life from Model Lake :        108  hours   (4.501 days)

 Removal In Wastewater Treatment:
    Total removal:              74.41  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:               72.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       33.2            267          1000       
   Water     40.2            900          1000       
   Soil      26.1            1.8e+003     1000       
   Sediment  0.456           8.1e+003     0          
     Persistence Time: 200 hr

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