ChemSpider 2D Image | Proclonol | C16H14Cl2O

Proclonol

  • Molecular FormulaC16H14Cl2O
  • Average mass293.188 Da
  • Monoisotopic mass292.042175 Da
  • ChemSpider ID24639

More details:

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

14088-71-2 [RN]
237-934-5 [EINECS]
2IGW7XIE2Y
4,4'-Dichloro-a-cyclopropylbenzhydrol
4-Chloro-a-(4-chlorophenyl)-a-cyclopropylbenzenemethanol
Benzenemethanol, 4-chloro-α-(4-chlorophenyl)-α-cyclopropyl- [ACD/Index Name]
Benzenemethanol, 4-chloro-α-(4-chlorophenyl)-α-cyclopropyl-
Bis(4-chlorophenyl)(cyclopropyl)methanol [ACD/IUPAC Name]
Bis(4-chlorophényl)(cyclopropyl)méthanol [French] [ACD/IUPAC Name]
Bis(4-chlorphenyl)(cyclopropyl)methanol [German] [ACD/IUPAC Name]
More...

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

2261 [DBID]
AI3-27447 [DBID]
BRN 3324205 [DBID]
CCRIS 7252 [DBID]
CL 69049 [DBID]
DPX 3654 [DBID]
R 8284 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2218 (estimated with error: 89) NIST Spectra mainlib_53708

    • Retention Index (Linear):

      2182 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 12 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 120 C; End T: 250 C; CAS no: 14088712; Active phase: CBP-1; Carrier gas: N2; Data type: Linear RI; Authors: Oyama, N.; Sano, T.; Syoyama, M.; Maeda, K., Studies on systematic analysis of poisonous compounds in forensic chemistry. II. Application of capillary column gas chromatography to substance identification by means of retention indices, Eisei Kagaku, 33(5), 1987, 342-348.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 424.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 154.9±19.9 °C
Index of Refraction: 1.642
Molar Refractivity: 78.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1883.19
ACD/KOC (pH 5.5): 7687.16
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1883.18
ACD/KOC (pH 7.4): 7687.15
Polar Surface Area: 20 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 216.9±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) =  5.25
    Log Kow (Exper. database match) =  5.50
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.95E-008  (Modified Grain method)
    Subcooled liquid VP: 7.54E-007 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):  0.8744
       log Kow used: 5.50 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2855 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.94E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.625E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (exp database)
  Log Kaw used:  -6.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0592
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9259  (months      )
   Biowin4 (Primary Survey Model) :   2.9406  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0375
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2667
 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):  0.000101 Pa (7.54E-007 mm Hg)
  Log Koa (Koawin est  ): 11.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0298 
       Octanol/air (Koa) model:  0.191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.519 
       Mackay model           :  0.705 
       Octanol/air (Koa) model:  0.939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7106 E-12 cm3/molecule-sec
      Half-Life =     2.883 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.591 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.612 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8800
      Log Koc:  3.944 

 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 = 3.535 (BCF = 3428)
       log Kow used: 5.50 (expkow database)

 Volatilization from Water:
    Henry LC:  9.94E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.009E+005  hours   (4202 days)
    Half-Life from Model Lake :   1.1E+006  hours   (4.585E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.53  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       0.0548          69.2         1000       
   Water     4.18            1.44e+003    1000       
   Soil      59.9            2.88e+003    1000       
   Sediment  35.8            1.3e+004     0          
     Persistence Time: 4.11e+003 hr

Click to predict properties on the Chemicalize site


Advertisement