ChemSpider 2D Image | MFCD09906423 | C10H10BrNO

MFCD09906423

  • Molecular FormulaC10H10BrNO
  • Average mass240.096 Da
  • Monoisotopic mass238.994568 Da
  • ChemSpider ID20508809

More details:

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

(4-Brom-2,6-dimethylphenoxy)acetonitril [German] [ACD/IUPAC Name]
(4-Bromo-2,6-dimethylphenoxy)acetonitrile [ACD/IUPAC Name]
(4-Bromo-2,6-diméthylphénoxy)acétonitrile [French] [ACD/IUPAC Name]
2-(4-bromo-2,6-dimethylphenoxy)acetonitrile
508189-19-3 [RN]
Acetonitrile, 2-(4-bromo-2,6-dimethylphenoxy)- [ACD/Index Name]
MFCD09906423
[508189-19-3] [RN]
HC-3220
N-Fmoc-N'-Boc-D-ornithine

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 324.6±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.7±3.0 kJ/mol
    Flash Point: 150.1±26.5 °C
    Index of Refraction: 1.550
    Molar Refractivity: 54.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 3.18
    ACD/BCF (pH 5.5): 154.05
    ACD/KOC (pH 5.5): 1280.94
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 154.05
    ACD/KOC (pH 7.4): 1280.94
    Polar Surface Area: 33 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 41.9±3.0 dyne/cm
    Molar Volume: 172.1±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000135  (Modified Grain method)
    Subcooled liquid VP: 0.000655 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):  34.1
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.251E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -1.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0711
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2424  (months      )
   Biowin4 (Primary Survey Model) :   3.2227  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5803
   Biowin6 (MITI Non-Linear Model):   0.4843
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1057
 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):  0.0873 Pa (0.000655 mm Hg)
  Log Koa (Koawin est  ): 4.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44E-005 
       Octanol/air (Koa) model:  1.7E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00124 
       Mackay model           :  0.00274 
       Octanol/air (Koa) model:  1.36E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5905 E-12 cm3/molecule-sec
      Half-Life =     1.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  336.2
      Log Koc:  2.527 

 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 = 1.672 (BCF = 46.99)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  0.000424 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.721  hours
    Half-Life from Model Lake :      170.5  hours   (7.105 days)

 Removal In Wastewater Treatment:
    Total removal:              21.06  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     5.76  percent
    Total to Air:               15.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.99            29.9         1000       
   Water     12              1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  0.365           1.3e+004     0          
     Persistence Time: 958 hr

    Click to predict properties on the Chemicalize site


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