ChemSpider 2D Image | 4-(2-(Bromomethyl)-1,3-dioxolan-2-yl)benzonitrile | C11H10BrNO2

4-(2-(Bromomethyl)-1,3-dioxolan-2-yl)benzonitrile

  • Molecular FormulaC11H10BrNO2
  • Average mass268.107 Da
  • Monoisotopic mass266.989471 Da
  • ChemSpider ID2075732

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

4-(2-(Bromomethyl)-1,3-dioxolan-2-yl)benzonitrile
4-[2-(Brommethyl)-1,3-dioxolan-2-yl]benzonitril [German] [ACD/IUPAC Name]
4-[2-(BROMOMETHYL)-1,3-DIOXOLAN-2-YL]BENZONITRILE [ACD/IUPAC Name]
4-[2-(Bromométhyl)-1,3-dioxolan-2-yl]benzonitrile [French] [ACD/IUPAC Name]
60207-22-9 [RN]
Benzonitrile, 4-[2-(bromomethyl)-1,3-dioxolan-2-yl]- [ACD/Index Name]
[60207-22-9] [RN]
2-(Bromomethyl)-2-(4-cyanophenyl)-1,3-dioxolane
4-(2-Bromomethyl-1,3-dioxolan-2-yl)benzonitrile
Benzonitrile,4-[2-(bromomethyl)-1,3-dioxolan-2-yl]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00052887 [DBID]
ZINC02510262 [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: 379.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.8±3.0 kJ/mol
    Flash Point: 183.4±27.9 °C
    Index of Refraction: 1.597
    Molar Refractivity: 59.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.23
    ACD/LogD (pH 5.5): 2.08
    ACD/BCF (pH 5.5): 22.43
    ACD/KOC (pH 5.5): 322.47
    ACD/LogD (pH 7.4): 2.08
    ACD/BCF (pH 7.4): 22.43
    ACD/KOC (pH 7.4): 322.47
    Polar Surface Area: 42 Å2
    Polarizability: 23.4±0.5 10-24cm3
    Surface Tension: 55.0±5.0 dyne/cm
    Molar Volume: 173.3±5.0 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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000176 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):  95.2
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.879 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.708E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -6.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0021
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3238  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2582  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2752
   Biowin6 (MITI Non-Linear Model):   0.0185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2493
 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):  0.0235 Pa (0.000176 mm Hg)
  Log Koa (Koawin est  ): 9.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000128 
       Octanol/air (Koa) model:  0.000542 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0046 
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  0.0416 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1443 E-12 cm3/molecule-sec
      Half-Life =     3.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.820 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00736 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.06
      Log Koc:  1.257 

 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 = 1.129 (BCF = 13.47)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.604E+005  hours   (1.502E+004 days)
    Half-Life from Model Lake : 3.932E+006  hours   (1.638E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.0225          81.6         1000       
   Water     17.4            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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