ChemSpider 2D Image | 1-Chloro-2-propanol | C3H7ClO

1-Chloro-2-propanol

  • Molecular FormulaC3H7ClO
  • Average mass94.540 Da
  • Monoisotopic mass94.018539 Da
  • ChemSpider ID29103

More details:



Featured data source



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

127-00-4 [RN]
1-Chlor-2-propanol [German] [ACD/IUPAC Name]
1-Chloro-2-propanol [ACD/IUPAC Name]
1-Chloro-2-propanol [French] [ACD/IUPAC Name]
204-819-6 [EINECS]
2-Propanol, 1-chloro- [ACD/Index Name]
Propylene chlorohydrin
sec-Propylene Chlorohydrin
[127-00-4]
127-89-7 [RN]
More...

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

UNII:ZL0FUS96WW [DBID]
ZL0FUS96WW [DBID]
292087_ALDRICH [DBID]
BRN 0773653 [DBID]
CCRIS 4766 [DBID]
HSDB 1341 [DBID]
MFCD00004530 [DBID]
NCGC00091542-01 [DBID]
NSC 77373 [DBID]
NSC77373 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to light yellow liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Flammable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-GPG LD50 720 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      10-21/22-23-36/37/38-68 Alfa Aesar B22686
      4-9-20-23-26-36/37/39-45-60 Alfa Aesar B22686
      6.1 Alfa Aesar B22686
      Danger Alfa Aesar B22686
      DANGER: POISON, FLAMMABLE, causes CNS injury Alfa Aesar B22686
      H330-H226-H341-H302-H312-H315-H319-H335 Alfa Aesar B22686
      P210-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P405-P501a Alfa Aesar B22686
      Safety glasses, good ventilation. If gloves are required, rubberis a suitable material. Oxford University Chemical Safety Data (No longer updated) More details
    • Chemical Class:

      A secondary alcohol that is isopropanol in which one of the methyl hydrogen atoms is substituted by chlorine. ChEBI CHEBI:76260
  • Gas Chromatography
    • Retention Index (Kovats):

      707 (estimated with error: 89) NIST Spectra mainlib_113002, replib_812, replib_230062
    • Retention Index (Linear):

      703 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 50 C; End T: 200 C; CAS no: 127004; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Dalluge, J.; van Stee, L.L.P.; Xu, X.; Williams, J.; Beens, J.; Vreuls, R.J.J.; Brinkman, U.A.Th., Unravelling the composition of very complex samples by comprehensive gas chromatography coupled to time-of-flight mass spectrometry. Cigarette smoke, J. Chromatogr. A, 974, 2002, 169-184.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 126.5±0.0 °C at 760 mmHg
Vapour Pressure: 5.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.5±6.0 kJ/mol
Flash Point: 54.5±15.3 °C
Index of Refraction: 1.424
Molar Refractivity: 22.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.27
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.09
ACD/KOC (pH 5.5): 37.02
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.09
ACD/KOC (pH 7.4): 37.02
Polar Surface Area: 20 Å2
Polarizability: 8.8±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 87.3±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):  131.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  127 deg C
    VP  (exp database):  4.90E+00 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.382e+005
       log Kow used: 0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4193e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-006  atm-m3/mole
   Group Method:   2.45E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.321E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.53  (KowWin est)
  Log Kaw used:  -4.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7499
   Biowin2 (Non-Linear Model)     :   0.7173
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9770  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7402  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5923
   Biowin6 (MITI Non-Linear Model):   0.6249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7348
 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):  653 Pa (4.9 mm Hg)
  Log Koa (Koawin est  ): 4.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.59E-009 
       Octanol/air (Koa) model:  1.22E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.66E-007 
       Mackay model           :  3.67E-007 
       Octanol/air (Koa) model:  9.75E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1882 E-12 cm3/molecule-sec
      Half-Life =     3.355 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.258 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.67E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.048
      Log Koc:  0.311 

 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:  2.45E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2325  hours   (96.86 days)
    Half-Life from Model Lake : 2.544E+004  hours   (1060 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.77            80.5         1000       
   Water     41.5            360          1000       
   Soil      55.7            720          1000       
   Sediment  0.0783          3.24e+003    0          
     Persistence Time: 442 hr




                    

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