ChemSpider 2D Image | Benzene, (chloromethyl)phenoxy- | C13H11ClO

Benzene, (chloromethyl)phenoxy-

  • Molecular FormulaC13H11ClO
  • Average mass218.679 Da
  • Monoisotopic mass218.049850 Da
  • ChemSpider ID148071

More details:

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

1-(Chlormethyl)-2-phenoxybenzol [German] [ACD/IUPAC Name]
1-(Chloromethyl)-2-phenoxybenzene [ACD/IUPAC Name]
1-(Chlorométhyl)-2-phénoxybenzène [French] [ACD/IUPAC Name]
2-(Chloromethyl)phenyl phenyl ether
250-623-9 [EINECS]
5888-53-9 [RN]
Benzene, (chloromethyl)phenoxy-
Benzene, 1-(chloromethyl)-2-phenoxy- [ACD/Index Name]
(chloromethyl)phenoxybenzene
[5888-53-9] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03888104 [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: 306.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.5±3.0 kJ/mol
    Flash Point: 140.6±17.2 °C
    Index of Refraction: 1.580
    Molar Refractivity: 62.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 4.59
    ACD/BCF (pH 5.5): 1813.54
    ACD/KOC (pH 5.5): 7482.57
    ACD/LogD (pH 7.4): 4.59
    ACD/BCF (pH 7.4): 1813.54
    ACD/KOC (pH 7.4): 7482.57
    Polar Surface Area: 9 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 187.7±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000169  (Modified Grain method)
    Subcooled liquid VP: 0.00054 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):  13.13
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7558 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-005  atm-m3/mole
   Group Method:   2.08E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.704E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -2.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7920
   Biowin2 (Non-Linear Model)     :   0.8907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5066  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2761
   Biowin6 (MITI Non-Linear Model):   0.1046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3514
 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):  0.072 Pa (0.00054 mm Hg)
  Log Koa (Koawin est  ): 6.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E-005 
       Octanol/air (Koa) model:  1.34E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0015 
       Mackay model           :  0.00332 
       Octanol/air (Koa) model:  0.000107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.4698 E-12 cm3/molecule-sec
      Half-Life =     1.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.154 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00241 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8206
      Log Koc:  3.914 

 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 = 2.388 (BCF = 244.6)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      43.13  hours   (1.797 days)
    Half-Life from Model Lake :      594.5  hours   (24.77 days)

 Removal In Wastewater Treatment:
    Total removal:              31.17  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.07  percent
    Total to Air:                0.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.01            30.3         1000       
   Water     15.8            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  3.81            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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