ChemSpider 2D Image | (S)-1-(3-Chlorophenyl)propane-1,3-diol | C9H11ClO2

(S)-1-(3-Chlorophenyl)propane-1,3-diol

  • Molecular FormulaC9H11ClO2
  • Average mass186.635 Da
  • Monoisotopic mass186.044754 Da
  • ChemSpider ID9621630

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1S)-1-(3-Chlorophenyl)-1,3-propanediol [ACD/IUPAC Name]
(1S)-1-(3-Chlorophényl)-1,3-propanediol [French] [ACD/IUPAC Name]
(1S)-1-(3-Chlorphenyl)-1,3-propandiol [German] [ACD/IUPAC Name]
(S)-1-(3-Chlorophenyl)propane-1,3-diol
1,3-Propanediol, 1-(3-chlorophenyl)-, (1S)- [ACD/Index Name]
625095-57-0 [RN]
(1S)-1-(3-chlorophenyl)propane-1,3-diol
(S)-(-)-1-(3-Chlorophenyl)-1,3-propanediol
(S)-1-(3-Chlorophenyl)-1,3-propanediol
atoms 13 bonds 13
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 345.3±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.2±3.0 kJ/mol
    Flash Point: 162.6±23.7 °C
    Index of Refraction: 1.575
    Molar Refractivity: 48.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.27
    ACD/LogD (pH 5.5): 1.19
    ACD/BCF (pH 5.5): 4.69
    ACD/KOC (pH 5.5): 105.20
    ACD/LogD (pH 7.4): 1.19
    ACD/BCF (pH 7.4): 4.69
    ACD/KOC (pH 7.4): 105.20
    Polar Surface Area: 40 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 51.1±3.0 dyne/cm
    Molar Volume: 146.5±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.72E-006  (Modified Grain method)
    Subcooled liquid VP: 3.01E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2329
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16180 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.195E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -6.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7937
   Biowin2 (Non-Linear Model)     :   0.6407
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9001  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6720  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6073
   Biowin6 (MITI Non-Linear Model):   0.6292
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4027
 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):  0.00401 Pa (3.01E-005 mm Hg)
  Log Koa (Koawin est  ): 7.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000748 
       Octanol/air (Koa) model:  2.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0263 
       Mackay model           :  0.0564 
       Octanol/air (Koa) model:  0.00171 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3198 E-12 cm3/molecule-sec
      Half-Life =     0.618 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.411 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0414 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = -0.141 (BCF = 0.723)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.691E+004  hours   (3205 days)
    Half-Life from Model Lake : 8.391E+005  hours   (3.496E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.192           14.8         1000       
   Water     29.3            360          1000       
   Soil      70.4            720          1000       
   Sediment  0.0724          3.24e+003    0          
     Persistence Time: 608 hr

    Click to predict properties on the Chemicalize site


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