ChemSpider 2D Image | (R)-3-Chloro-1-phenylpropan-1-ol | C9H11ClO

(R)-3-Chloro-1-phenylpropan-1-ol

  • Molecular FormulaC9H11ClO
  • Average mass170.636 Da
  • Monoisotopic mass170.049850 Da
  • ChemSpider ID557611

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1R)-3-Chlor-1-phenyl-1-propanol [German] [ACD/IUPAC Name]
(1R)-3-Chloro-1-phenyl-1-propanol [ACD/IUPAC Name]
(1R)-3-Chloro-1-phényl-1-propanol [French] [ACD/IUPAC Name]
(1r)-3-chloro-1-phenyl-propan-1-ol
(R)-(+)-3-Chloro-1-phenyl-1-propanol
(R)-(+)-3-Chloro-1-phenylpropanol
(R)-(+)-α-(2-Chloroethyl)benzyl alcohol
(R)-3-Chloro-1-phenylpropan-1-ol [ACD/IUPAC Name]
(αR)-α-(2-Chloroethyl)benzenemethanol
100306-33-0 [RN]
More...

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

338419_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00160290 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 296.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.6±3.0 kJ/mol
Flash Point: 132.0±17.2 °C
Index of Refraction: 1.544
Molar Refractivity: 46.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.32
ACD/KOC (pH 5.5): 409.59
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.32
ACD/KOC (pH 7.4): 409.59
Polar Surface Area: 20 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 148.4±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000636  (Modified Grain method)
    Subcooled liquid VP: 0.000749 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):  2423
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2263.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.893E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -5.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8417
   Biowin2 (Non-Linear Model)     :   0.8389
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8309  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6353  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4969
   Biowin6 (MITI Non-Linear Model):   0.4223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7803
 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):  0.0999 Pa (0.000749 mm Hg)
  Log Koa (Koawin est  ): 7.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3E-005 
       Octanol/air (Koa) model:  7.73E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00108 
       Mackay model           :  0.0024 
       Octanol/air (Koa) model:  0.000618 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9678 E-12 cm3/molecule-sec
      Half-Life =     0.766 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.189 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  88.09
      Log Koc:  1.945 

 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 = 0.373 (BCF = 2.363)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5667  hours   (236.1 days)
    Half-Life from Model Lake : 6.193E+004  hours   (2580 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.968           18.4         1000       
   Water     25.7            360          1000       
   Soil      73.2            720          1000       
   Sediment  0.122           3.24e+003    0          
     Persistence Time: 521 hr

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