ChemSpider 2D Image | Cloridarol | C15H11ClO2

Cloridarol

  • Molecular FormulaC15H11ClO2
  • Average mass258.700 Da
  • Monoisotopic mass258.044769 Da
  • ChemSpider ID64279

More details:

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

1-Benzofuran-2-yl(4-chlorophenyl)methanol [ACD/IUPAC Name]
1-Benzofuran-2-yl(4-chlorophényl)méthanol [French] [ACD/IUPAC Name]
1-Benzofuran-2-yl(4-chlorphenyl)methanol [German] [ACD/IUPAC Name]
222-780-3 [EINECS]
2-Benzofuranmethanol, α-(4-chlorophenyl)- [ACD/Index Name]
2-Benzofuryl-p-chlorophenylcarbinol
2L2063955H
3611-72-1 [RN]
a-(4-Chlorophenyl)-2-benzofuranmethanol
Clobenfurol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3348 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 410.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 202.1±25.9 °C
Index of Refraction: 1.658
Molar Refractivity: 72.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 351.03
ACD/KOC (pH 5.5): 2309.74
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 351.03
ACD/KOC (pH 7.4): 2309.73
Polar Surface Area: 33 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 196.0±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-007  (Modified Grain method)
    MP  (exp database):  48.5 deg C
    Subcooled liquid VP: 5.29E-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):  31.98
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.729 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.427E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -7.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6007
   Biowin2 (Non-Linear Model)     :   0.1733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5808  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4386  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1740
   Biowin6 (MITI Non-Linear Model):   0.0566
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2592
 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):  7.05E-005 Pa (5.29E-007 mm Hg)
  Log Koa (Koawin est  ): 11.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0425 
       Octanol/air (Koa) model:  0.0376 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.606 
       Mackay model           :  0.773 
       Octanol/air (Koa) model:  0.75 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.0736 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.322 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.689 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5622
      Log Koc:  3.750 

 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 = 1.653 (BCF = 44.98)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.415E+005  hours   (3.09E+004 days)
    Half-Life from Model Lake : 8.089E+006  hours   (3.371E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.0103          2.64         1000       
   Water     11.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.17            8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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