ChemSpider 2D Image | 1,4-DICHLORO-2-BUTANOL | C4H8Cl2O

1,4-DICHLORO-2-BUTANOL

  • Molecular FormulaC4H8Cl2O
  • Average mass143.012 Da
  • Monoisotopic mass141.995224 Da
  • ChemSpider ID16124

More details:

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

1,4-Dichlor-2-butanol [German] [ACD/IUPAC Name]
1,4-Dichloro-2-butanol [French] [ACD/IUPAC Name]
1,4-DICHLORO-2-BUTANOL [ACD/IUPAC Name]
1,4-DICHLORO-2-BUTANOL, (2R)-
1,4-DICHLORO-2-BUTANOL, (2S)-
1,4-DICHLORO-2-HYDROXYBUTANE
1,4-Dichlorobutan-2-ol
219-339-2 [EINECS]
2419-74-1 [RN]
2-Butanol, 1,4-dichloro- [ACD/Index Name]
More...

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

1L7Q1Q553N [DBID]
UNII:1L7Q1Q553N [DBID]
5E94SR8ONY [DBID]
ME10Y0OB31 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 227.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.0±6.0 kJ/mol
Flash Point: 103.7±15.8 °C
Index of Refraction: 1.464
Molar Refractivity: 31.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.95
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.55
ACD/KOC (pH 5.5): 102.90
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.55
ACD/KOC (pH 7.4): 102.90
Polar Surface Area: 20 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 115.2±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0423  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.143e+004
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19582 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:   7.39E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.714E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -4.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.775
      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)    :   0.5476
   Biowin6 (MITI Non-Linear Model):   0.3344
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8517
 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):  5.11 Pa (0.0383 mm Hg)
  Log Koa (Koawin est  ): 5.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87E-007 
       Octanol/air (Koa) model:  1.46E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.12E-005 
       Mackay model           :  4.7E-005 
       Octanol/air (Koa) model:  1.17E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4333 E-12 cm3/molecule-sec
      Half-Life =     2.413 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.952 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.41E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.298
      Log Koc:  0.863 

 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 = 0.282 (BCF = 1.915)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.475E+004  hours   (3948 days)
    Half-Life from Model Lake : 1.034E+006  hours   (4.307E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.0881          57.9         1000       
   Water     37.1            900          1000       
   Soil      62.7            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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