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Search term: 175135-35-0 (Found by approved synonym)
ChemSpider 2D Image | {4-[(2-Chloro-6-fluorobenzyl)oxy]phenyl}acetonitrile | C15H11ClFNO

{4-[(2-Chloro-6-fluorobenzyl)oxy]phenyl}acetonitrile

  • Molecular FormulaC15H11ClFNO
  • Average mass275.705 Da
  • Monoisotopic mass275.051331 Da
  • ChemSpider ID2018215

More details:

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

{4-[(2-Chlor-6-fluorbenzyl)oxy]phenyl}acetonitril [German] [ACD/IUPAC Name]
{4-[(2-Chloro-6-fluorobenzyl)oxy]phenyl}acetonitrile [ACD/IUPAC Name]
{4-[(2-Chloro-6-fluorobenzyl)oxy]phényl}acétonitrile [French] [ACD/IUPAC Name]
175135-35-0 [RN]
2-{4-[(2-chloro-6-fluorobenzyl)oxy]phenyl}acetonitrile
2-{4-[(2-CHLORO-6-FLUOROPHENYL)METHOXY]PHENYL}ACETONITRILE
4-[(2-Chloro-6-fluorophenyl)methoxy]benzeneacetonitrile
Benzeneacetonitrile, 4-[(2-chloro-6-fluorophenyl)methoxy]- [ACD/Index Name]
[175135-35-0] [RN]
{4-[(2-Chloro-6-fluorophenyl)methoxy]phenyl}acetonitrile
More...

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

Maybridge1_001853 [DBID]
MFCD00067742 [DBID]
ZINC00092404 [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: 409.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 201.6±27.3 °C
Index of Refraction: 1.577
Molar Refractivity: 71.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1213.43
ACD/KOC (pH 5.5): 5612.24
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1213.43
ACD/KOC (pH 7.4): 5612.24
Polar Surface Area: 33 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 216.5±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-006  (Modified Grain method)
    Subcooled liquid VP: 2.52E-005 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):  2.404
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6757 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.410E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -6.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0628
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8358  (months      )
   Biowin4 (Primary Survey Model) :   3.3100  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1285
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0709
 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):  0.00336 Pa (2.52E-005 mm Hg)
  Log Koa (Koawin est  ): 10.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000893 
       Octanol/air (Koa) model:  0.00933 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0312 
       Mackay model           :  0.0667 
       Octanol/air (Koa) model:  0.427 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.6949 E-12 cm3/molecule-sec
      Half-Life =     0.517 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.202 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.049 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.417E+004
      Log Koc:  4.151 

 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 = 2.531 (BCF = 339.5)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.531E+004  hours   (3971 days)
    Half-Life from Model Lake :  1.04E+006  hours   (4.333E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.0409          12.4         1000       
   Water     8.87            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  4.32            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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