ChemSpider 2D Image | 4-Bromophenoxyacetonitrile | C8H6BrNO

4-Bromophenoxyacetonitrile

  • Molecular FormulaC8H6BrNO
  • Average mass212.043 Da
  • Monoisotopic mass210.963272 Da
  • ChemSpider ID520554

More details:

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

(4-Bromophenoxy)acetonitrile [ACD/IUPAC Name]
(4-Bromophénoxy)acétonitrile [French] [ACD/IUPAC Name]
(4-Bromphenoxy)acetonitril [German] [ACD/IUPAC Name]
2-(4-Bromophenoxy)Acetonitrile
39489-67-3 [RN]
4-Bromophenoxyacetonitrile
Acetonitrile, 2-(4-bromophenoxy)- [ACD/Index Name]
(4-Bromophenoxy)-acetonitrile
(4-Bromo-phenoxy)-acetonitrile
(4-Bromophenoxy)acetonitrile|1-Bromo-4-(cyanomethoxy)benzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00464958 [DBID]
Maybridge3_005625 [DBID]
ZINC03165138 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 303.1±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 137.1±20.9 °C
Index of Refraction: 1.561
Molar Refractivity: 45.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.11
ACD/KOC (pH 5.5): 523.36
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.11
ACD/KOC (pH 7.4): 523.36
Polar Surface Area: 33 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 139.5±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00101  (Modified Grain method)
    Subcooled liquid VP: 0.003 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):  414.7
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1131 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.795E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -1.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9752
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4541  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4002  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5973
   Biowin6 (MITI Non-Linear Model):   0.5922
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6584
 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):  0.4 Pa (0.003 mm Hg)
  Log Koa (Koawin est  ): 3.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E-006 
       Octanol/air (Koa) model:  1.69E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000271 
       Mackay model           :  0.0006 
       Octanol/air (Koa) model:  1.35E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2459 E-12 cm3/molecule-sec
      Half-Life =     1.476 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.714 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000435 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123
      Log Koc:  2.090 

 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 = 0.829 (BCF = 6.748)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  0.000348 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.936  hours
    Half-Life from Model Lake :        165  hours   (6.877 days)

 Removal In Wastewater Treatment:
    Total removal:              15.67  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  percent
    Total to Air:               13.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.33            35.4         1000       
   Water     34.9            900          1000       
   Soil      57.6            1.8e+003     1000       
   Sediment  0.133           8.1e+003     0          
     Persistence Time: 333 hr

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