ChemSpider 2D Image | 1,3-Dichloro-2-butanol | C4H8Cl2O

1,3-Dichloro-2-butanol

  • Molecular FormulaC4H8Cl2O
  • Average mass143.012 Da
  • Monoisotopic mass141.995224 Da
  • ChemSpider ID8368075

More details:

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

1,3-Dichlor-2-butanol [German] [ACD/IUPAC Name]
1,3-Dichloro-2-butanol [ACD/IUPAC Name]
1,3-Dichloro-2-butanol [French] [ACD/IUPAC Name]
2-Butanol, 1,3-dichloro- [ACD/Index Name]
1,3-dichlorobutan-2-ol
116529-72-7 [RN]
MFCD19233278

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

Density: 1.2±0.1 g/cm3
Boiling Point: 192.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 49.9±6.0 kJ/mol
Flash Point: 93.5±15.8 °C
Index of Refraction: 1.461
Molar Refractivity: 31.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 2.63
ACD/KOC (pH 5.5): 69.53
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 2.63
ACD/KOC (pH 7.4): 69.53
Polar Surface Area: 20 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 115.6±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  186.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.169  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.476e+004
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32817 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.82E-007  atm-m3/mole
   Group Method:   8.48E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.284E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -4.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6154
   Biowin2 (Non-Linear Model)     :   0.1666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6967  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5696  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3985
   Biowin6 (MITI Non-Linear Model):   0.1641
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5542
 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):  20 Pa (0.15 mm Hg)
  Log Koa (Koawin est  ): 5.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E-007 
       Octanol/air (Koa) model:  1.22E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.42E-006 
       Mackay model           :  1.2E-005 
       Octanol/air (Koa) model:  9.73E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4123 E-12 cm3/molecule-sec
      Half-Life =     4.434 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    53.208 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.71E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.245
      Log Koc:  0.795 

 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 = 0.226 (BCF = 1.681)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.257E+004  hours   (3440 days)
    Half-Life from Model Lake : 9.008E+005  hours   (3.753E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.104           106          1000       
   Water     38.3            900          1000       
   Soil      61.5            1.8e+003     1000       
   Sediment  0.0852          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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