ChemSpider 2D Image | 3,4-Dibenzyloxybenzyl chloride | C21H19ClO2

3,4-Dibenzyloxybenzyl chloride

  • Molecular FormulaC21H19ClO2
  • Average mass338.827 Da
  • Monoisotopic mass338.107361 Da
  • ChemSpider ID66935

More details:

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

1,2-Bis(benzyloxy)-4-(chlormethyl)benzol [German] [ACD/IUPAC Name]
1,2-Bis(benzyloxy)-4-(chloromethyl)benzene [ACD/IUPAC Name]
1,2-Bis(benzyloxy)-4-(chlorométhyl)benzène [French] [ACD/IUPAC Name]
3,4-bis(benzyloxy)benzyl chloride
3,4-Dibenzyloxybenzyl chloride
4-(chloromethyl)-1,2-bis(phenylmethoxy)benzene
Benzene, 4-(chloromethyl)-1,2-bis(phenylmethoxy)- [ACD/Index Name]
(((4-(Chloromethyl)-1,2-phenylene)bis(oxy))bis(methylene))dibenzene
3,4-di benzyloxy benzyl chloride
3,4-dibenzyloxy benzylchloride
More...

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

MFCD00004778 [DBID]
187259_ALDRICH [DBID]
NSC144249 [DBID]
ZINC01727801 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 481.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 169.5±22.5 °C
Index of Refraction: 1.602
Molar Refractivity: 98.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.53
ACD/LogD (pH 5.5): 5.08
ACD/BCF (pH 5.5): 4248.20
ACD/KOC (pH 5.5): 13761.41
ACD/LogD (pH 7.4): 5.08
ACD/BCF (pH 7.4): 4248.20
ACD/KOC (pH 7.4): 13761.41
Polar Surface Area: 18 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 286.5±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) =  5.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-008  (Modified Grain method)
    Subcooled liquid VP: 6.62E-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):  0.07231
       log Kow used: 5.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016252 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-008  atm-m3/mole
   Group Method:   4.35E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.381E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.85  (KowWin est)
  Log Kaw used:  -5.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9948
   Biowin2 (Non-Linear Model)     :   0.9883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2050  (months      )
   Biowin4 (Primary Survey Model) :   3.4223  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0354
   Biowin6 (MITI Non-Linear Model):   0.0169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3512
 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):  8.83E-005 Pa (6.62E-007 mm Hg)
  Log Koa (Koawin est  ): 11.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.034 
       Octanol/air (Koa) model:  0.0889 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.551 
       Mackay model           :  0.731 
       Octanol/air (Koa) model:  0.877 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6239 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.160 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.641 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.333E+005
      Log Koc:  5.637 

 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 = 3.808 (BCF = 6431)
       log Kow used: 5.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.478E+004  hours   (1032 days)
    Half-Life from Model Lake : 2.705E+005  hours   (1.127E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.39  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.63  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       0.0533          6.32         1000       
   Water     3.34            1.44e+003    1000       
   Soil      43.9            2.88e+003    1000       
   Sediment  52.7            1.3e+004     0          
     Persistence Time: 3.88e+003 hr

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