ChemSpider 2D Image | clorofene | C13H11ClO

clorofene

  • Molecular FormulaC13H11ClO
  • Average mass218.679 Da
  • Monoisotopic mass218.049850 Da
  • ChemSpider ID8118

More details:



Featured data source



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

120-32-1 [RN]
204-385-8 [EINECS]
2100
2-Benzyl-4-chlorophenol [ACD/IUPAC Name]
2-Benzyl-4-chlorophénol [French] [ACD/IUPAC Name]
2-Benzyl-4-chlorphenol [German] [ACD/IUPAC Name]
4-Chloro-a-phenyl-o-cresol
4-Chloro-α-phenyl-o-cresol
7560BB0BO3
chlorophene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00020140 [DBID]
. [DBID]
548618_ALDRICH [DBID]
AI3-08523 [DBID]
AIDS125050 [DBID]
AIDS-125050 [DBID]
BRN 1959194 [DBID]
Caswell No. 083 [DBID]
CCRIS 6205 [DBID]
D03564 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Organochloride; Disinfectant; Household Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D3814
    • Safety:

      22-37/38-41-50/53 Alfa Aesar B20112
      26-36/37/39-57 Alfa Aesar B20112
      9 Alfa Aesar B20112
      Danger Alfa Aesar B20112
      Danger Biosynth W-108479
      DANGER: POISON, teratogen, mutagen, GI/liver/kidney damage Alfa Aesar B20112
      GHS05; GHS07; GHS09 Biosynth W-108479
      H302; H315; H318; H335; H410 Biosynth W-108479
      H318-H400-H410-H302-H335-H315 Alfa Aesar B20112
      P261; P273; P280; P305+P351+P338; P501 Biosynth W-108479
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B20112
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B20112
  • Gas Chromatography
    • Retention Index (Kovats):

      1867 (estimated with error: 89) NIST Spectra mainlib_232679, replib_69999, replib_290959
    • Retention Index (Normal Alkane):

      1878.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 120321; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) NIST Spectra nist ri
    • Retention Index (Linear):

      1852.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 120321; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 339.6±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 159.2±23.7 °C
Index of Refraction: 1.613
Molar Refractivity: 62.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1120.27
ACD/KOC (pH 5.5): 5300.29
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1116.02
ACD/KOC (pH 7.4): 5280.15
Polar Surface Area: 20 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 179.2±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-005  (Modified Grain method)
    MP  (exp database):  48.5 deg C
    BP  (exp database):  160-162 @ 3.5 mm Hg deg C
    Subcooled liquid VP: 8.31E-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):  35.83
       log Kow used: 4.18 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  149 mg/L (25 deg C)
        Exper. Ref:  WERNER,FA ET AL. (1983)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.729 mg/L
    Wat Sol (Exper. database match) =  149.00
       Exper. Ref:  WERNER,FA ET AL. (1983)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-008  atm-m3/mole
   Group Method:   9.96E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.063E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -5.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7596
   Biowin2 (Non-Linear Model)     :   0.7636
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5128  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3429  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1420
   Biowin6 (MITI Non-Linear Model):   0.0641
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1525
 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):  0.0111 Pa (8.31E-005 mm Hg)
  Log Koa (Koawin est  ): 10.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000271 
       Octanol/air (Koa) model:  0.00245 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00969 
       Mackay model           :  0.0212 
       Octanol/air (Koa) model:  0.164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7740 E-12 cm3/molecule-sec
      Half-Life =     0.602 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.221 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.024E+004
      Log Koc:  4.481 

 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 = 2.518 (BCF = 329.9)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.693E+004  hours   (3622 days)
    Half-Life from Model Lake : 9.484E+005  hours   (3.952E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.0616          14.4         1000       
   Water     11.4            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  4.09            8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

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