ChemSpider 2D Image | .alpha.-Chlorohydrin | C3H7ClO2

α-Chlorohydrin

  • Molecular FormulaC3H7ClO2
  • Average mass110.539 Da
  • Monoisotopic mass110.013458 Da
  • ChemSpider ID7018

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

α-Chlorohydrin
1,2-Propanediol, 3-chloro- [ACD/Index Name]
202-492-4 [EINECS]
3-Chlor-1,2-propandiol [German] [ACD/IUPAC Name]
3-Chloro-1,2-propanediol [ACD/IUPAC Name]
3-Chloro-1,2-propanediol [French] [ACD/IUPAC Name]
3-chloropropane-1,2-diol
3-Chlorpropan-1,2-diol
3-MCPD [Wiki]
3-monochloropropane-1,2-diol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

107271_ALDRICH [DBID]
26080_FLUKA [DBID]
AI3-11200 [DBID]
AIDS017570 [DBID]
AIDS-017570 [DBID]
BRN 0635684 [DBID]
c0078 [DBID]
C0639_SIGMA [DBID]
Caswell No. 214A [DBID]
CCRIS 4607 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 213.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.3±6.0 kJ/mol
Flash Point: 113.3±21.8 °C
Index of Refraction: 1.474
Molar Refractivity: 23.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.76
ACD/LogD (pH 5.5): -0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.14
ACD/LogD (pH 7.4): -0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.14
Polar Surface Area: 40 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 84.8±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) =  -0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0266  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  116 @ 11 mm Hg deg C
    VP  (exp database):  2.00E-01 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.06e+005
       log Kow used: -0.53 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  LANDE,SS ET AL. (1980)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  LANDE,SS ET AL. (1980)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-008  atm-m3/mole
   Group Method:   2.81E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.264E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.53  (KowWin est)
  Log Kaw used:  -5.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9010
   Biowin2 (Non-Linear Model)     :   0.8608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1016  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8465  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7548
   Biowin6 (MITI Non-Linear Model):   0.8120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9731
 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):  26.7 Pa (0.2 mm Hg)
  Log Koa (Koawin est  ): 5.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-007 
       Octanol/air (Koa) model:  2.9E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-006 
       Mackay model           :  9E-006 
       Octanol/air (Koa) model:  2.32E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7440 E-12 cm3/molecule-sec
      Half-Life =     1.381 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.574 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.53E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.53 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.008E+004  hours   (419.8 days)
    Half-Life from Model Lake :   1.1E+005  hours   (4584 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.02            33.1         1000       
   Water     41.5            360          1000       
   Soil      57.4            720          1000       
   Sediment  0.076           3.24e+003    0          
     Persistence Time: 481 hr




                    

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