ChemSpider 2D Image | 1-Chloro-3-buten-2-ol | C4H7ClO

1-Chloro-3-buten-2-ol

  • Molecular FormulaC4H7ClO
  • Average mass106.551 Da
  • Monoisotopic mass106.018539 Da
  • ChemSpider ID12121

More details:






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

1-Chlor-3-buten-2-ol [German] [ACD/IUPAC Name]
1-Chloro-3-buten-2-ol [ACD/IUPAC Name]
1-Chloro-3-butén-2-ol [French] [ACD/IUPAC Name]
1-Chlorobut-3-en-2-ol
3-Buten-2-ol, 1-chloro- [ACD/Index Name]
3-HYDROXY-4-CHLORO-1-BUTENE
1-CHB
1-chloro-2-hydroxy-3-butene
671-56-7 [RN]
MFCD19232027

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

Density: 1.1±0.1 g/cm3
Boiling Point: 146.2±20.0 °C at 760 mmHg
Vapour Pressure: 1.8±0.6 mmHg at 25°C
Enthalpy of Vaporization: 44.6±6.0 kJ/mol
Flash Point: 67.5±17.2 °C
Index of Refraction: 1.451
Molar Refractivity: 26.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.66
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.84
ACD/KOC (pH 5.5): 53.89
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.84
ACD/KOC (pH 7.4): 53.89
Polar Surface Area: 20 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 98.9±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  152.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -44.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  145.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.338e+004
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48062 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.849E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -4.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7442
   Biowin2 (Non-Linear Model)     :   0.6815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9505  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7228  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5747
   Biowin6 (MITI Non-Linear Model):   0.5572
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5938
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  208 Pa (1.56 mm Hg)
  Log Koa (Koawin est  ): 5.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E-008 
       Octanol/air (Koa) model:  2.82E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.21E-007 
       Mackay model           :  1.15E-006 
       Octanol/air (Koa) model:  2.26E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.3210 E-12 cm3/molecule-sec
      Half-Life =     0.365 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.377 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 8.37E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.957
      Log Koc:  0.597 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      367.3  hours   (15.31 days)
    Half-Life from Model Lake :       4094  hours   (170.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.853           6.34         1000       
   Water     44.7            360          1000       
   Soil      54.3            720          1000       
   Sediment  0.0879          3.24e+003    0          
     Persistence Time: 351 hr




                    

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