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Search term: MF = 'C_{14}H_{11}Cl_{3}O_{2}'
ChemSpider 2D Image | {5-Chloro-2-[(2,4-dichlorobenzyl)oxy]phenyl}methanol | C14H11Cl3O2

{5-Chloro-2-[(2,4-dichlorobenzyl)oxy]phenyl}methanol

  • Molecular FormulaC14H11Cl3O2
  • Average mass317.595 Da
  • Monoisotopic mass315.982452 Da
  • ChemSpider ID783710

More details:

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

{5-Chlor-2-[(2,4-dichlorbenzyl)oxy]phenyl}methanol [German] [ACD/IUPAC Name]
{5-Chloro-2-[(2,4-dichlorobenzyl)oxy]phenyl}methanol [ACD/IUPAC Name]
{5-Chloro-2-[(2,4-dichlorobenzyl)oxy]phényl}méthanol [French] [ACD/IUPAC Name]
Benzenemethanol, 5-chloro-2-[(2,4-dichlorophenyl)methoxy]- [ACD/Index Name]

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

ZINC00473318 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 440.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 219.9±27.3 °C
Index of Refraction: 1.619
Molar Refractivity: 78.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 2881.92
ACD/KOC (pH 5.5): 10424.02
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 2881.92
ACD/KOC (pH 7.4): 10424.02
Polar Surface Area: 29 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 223.8±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.12E-009  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  2.503
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-010  atm-m3/mole
   Group Method:   3.01E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.189E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -7.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3397
   Biowin2 (Non-Linear Model)     :   0.0150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9794  (months      )
   Biowin4 (Primary Survey Model) :   3.1001  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0801
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6472
 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):  1.71E-005 Pa (1.28E-007 mm Hg)
  Log Koa (Koawin est  ): 12.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.176 
       Octanol/air (Koa) model:  0.897 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.864 
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.9312 E-12 cm3/molecule-sec
      Half-Life =     0.597 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.158 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1985
      Log Koc:  3.298 

 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 = 2.344 (BCF = 220.9)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.466E+006  hours   (1.444E+005 days)
    Half-Life from Model Lake : 3.782E+007  hours   (1.576E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       0.01            14.3         1000       
   Water     6.99            1.44e+003    1000       
   Soil      79.3            2.88e+003    1000       
   Sediment  13.7            1.3e+004     0          
     Persistence Time: 3.22e+003 hr

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