Found 995 results

Search term: MF = 'C_{15}H_{15}ClO'
ChemSpider 2D Image | Benzhydryl 2-chloroethyl ether | C15H15ClO

Benzhydryl 2-chloroethyl ether

  • Molecular FormulaC15H15ClO
  • Average mass246.732 Da
  • Monoisotopic mass246.081146 Da
  • ChemSpider ID125030

More details:

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

((2-Chloroethoxy)methylene)dibenzene
1,1'-[(2-Chlorethoxy)methylen]dibenzol [German] [ACD/IUPAC Name]
1,1'-[(2-Chloroethoxy)methylene]dibenzene [ACD/IUPAC Name]
1,1'-[(2-Chloroéthoxy)méthylène]dibenzène [French] [ACD/IUPAC Name]
2-Chloroethyl diphenylmethyl ether
32669-06-0 [RN]
Benzene, 1,1'-[(2-chloroethoxy)methylene]bis- [ACD/Index Name]
Benzhydryl 2-chloroethyl ether
Benzhydryl β-chloroethyl ether
MFCD00037115 [MDL number]
More...

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

CCRIS 4693 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 337.4±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 157.0±17.6 °C
Index of Refraction: 1.562
Molar Refractivity: 71.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2214.55
ACD/KOC (pH 5.5): 8632.81
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2214.55
ACD/KOC (pH 7.4): 8632.81
Polar Surface Area: 9 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 220.3±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
    Log Kow (Exper. database match) =  4.38
       Exper. Ref:  Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.18E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00021 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):  4.482
       log Kow used: 4.38 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8703 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.477E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (exp database)
  Log Kaw used:  -3.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4275
   Biowin2 (Non-Linear Model)     :   0.1017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5161  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3912  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1519
   Biowin6 (MITI Non-Linear Model):   0.0465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1313
 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):  0.028 Pa (0.00021 mm Hg)
  Log Koa (Koawin est  ): 8.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000107 
       Octanol/air (Koa) model:  5.48E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00386 
       Mackay model           :  0.0085 
       Octanol/air (Koa) model:  0.00437 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.4852 E-12 cm3/molecule-sec
      Half-Life =     0.738 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.861 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00618 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6817
      Log Koc:  3.834 

 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 = 2.673 (BCF = 470.5)
       log Kow used: 4.38 (expkow database)

 Volatilization from Water:
    Henry LC:  2.63E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      351.3  hours   (14.64 days)
    Half-Life from Model Lake :       3964  hours   (165.2 days)

 Removal In Wastewater Treatment:
    Total removal:              49.65  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.10  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.568           17.7         1000       
   Water     15.5            900          1000       
   Soil      75              1.8e+003     1000       
   Sediment  8.85            8.1e+003     0          
     Persistence Time: 1.17e+003 hr

Click to predict properties on the Chemicalize site


Advertisement