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Search term: MF = 'C_{14}H_{12}Cl_{2}O_{2}'
ChemSpider 2D Image | {5-Chloro-2-[(3-chlorobenzyl)oxy]phenyl}methanol | C14H12Cl2O2

{5-Chloro-2-[(3-chlorobenzyl)oxy]phenyl}methanol

  • Molecular FormulaC14H12Cl2O2
  • Average mass283.150 Da
  • Monoisotopic mass282.021423 Da
  • ChemSpider ID783804

More details:

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

{5-Chlor-2-[(3-chlorbenzyl)oxy]phenyl}methanol [German] [ACD/IUPAC Name]
{5-Chloro-2-[(3-chlorobenzyl)oxy]phenyl}methanol [ACD/IUPAC Name]
{5-Chloro-2-[(3-chlorobenzyl)oxy]phényl}méthanol [French] [ACD/IUPAC Name]
Benzenemethanol, 5-chloro-2-[(3-chlorophenyl)methoxy]- [ACD/Index Name]
{5-chloro-2-[(3-chlorophenyl)methoxy]phenyl}methanol
MFCD03993137

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

ZINC00473446 [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: 415.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 204.8±27.3 °C
Index of Refraction: 1.612
Molar Refractivity: 73.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 832.51
ACD/KOC (pH 5.5): 4285.65
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 832.51
ACD/KOC (pH 7.4): 4285.65
Polar Surface Area: 29 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 211.9±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-008  (Modified Grain method)
    Subcooled liquid VP: 4.52E-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):  14.12
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0441 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-010  atm-m3/mole
   Group Method:   3.54E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.103E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -7.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5385
   Biowin2 (Non-Linear Model)     :   0.1575
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2621  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1846
   Biowin6 (MITI Non-Linear Model):   0.0404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3404
 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):  6.03E-005 Pa (4.52E-007 mm Hg)
  Log Koa (Koawin est  ): 11.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0498 
       Octanol/air (Koa) model:  0.149 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.643 
       Mackay model           :  0.799 
       Octanol/air (Koa) model:  0.923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.1640 E-12 cm3/molecule-sec
      Half-Life =     0.530 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.365 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.721 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1201
      Log Koc:  3.079 

 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 = 1.848 (BCF = 70.46)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.783E+006  hours   (1.16E+005 days)
    Half-Life from Model Lake : 3.036E+007  hours   (1.265E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.00759         12.7         1000       
   Water     10.8            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  3.62            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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