ChemSpider 2D Image | 2,3-dihydro-1,4-benzodioxin-2-ylacetonitrile | C10H9NO2

2,3-dihydro-1,4-benzodioxin-2-ylacetonitrile

  • Molecular FormulaC10H9NO2
  • Average mass175.184 Da
  • Monoisotopic mass175.063324 Da
  • ChemSpider ID235142

More details:

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

(2,3-Dihydrobenzo[1,4]dioxin-2-yl)acetonitrile
1,4-Benzodioxin-2-acetonitrile, 2,3-dihydro- [ACD/Index Name]
18505-91-4 [RN]
2-(2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)acetonitrile
2,3-Dihydro-1,4-benzodioxin-2-ylacetonitril [German] [ACD/IUPAC Name]
2,3-dihydro-1,4-benzodioxin-2-ylacetonitrile [ACD/IUPAC Name]
2,3-Dihydro-1,4-benzodioxin-2-ylacétonitrile [French] [ACD/IUPAC Name]
(2,3-Dihydro-benzo[1,4]dioxin-2-yl)-acetonitrile
2-(2,3-dihydro-1,4-benzodioxin-2-yl)acetonitrile
2-(2,3-dihydro-1,4-benzodioxin-3-yl)acetonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS126371 [DBID]
AIDS-126371 [DBID]
NCI60_000158 [DBID]
NSC 106870 [DBID]
NSC106870 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 326.7±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.9±3.0 kJ/mol
    Flash Point: 137.5±15.3 °C
    Index of Refraction: 1.532
    Molar Refractivity: 46.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.13
    ACD/LogD (pH 5.5): 1.49
    ACD/BCF (pH 5.5): 7.98
    ACD/KOC (pH 5.5): 153.92
    ACD/LogD (pH 7.4): 1.49
    ACD/BCF (pH 7.4): 7.98
    ACD/KOC (pH 7.4): 153.92
    Polar Surface Area: 42 Å2
    Polarizability: 18.3±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 149.3±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000346  (Modified Grain method)
    Subcooled liquid VP: 0.00126 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):  1712
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  750.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-009  atm-m3/mole
   Group Method:   7.73E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.659E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -6.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2350
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6134  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6840  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7675
   Biowin6 (MITI Non-Linear Model):   0.7965
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7558
 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):  0.168 Pa (0.00126 mm Hg)
  Log Koa (Koawin est  ): 8.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E-005 
       Octanol/air (Koa) model:  3.96E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000645 
       Mackay model           :  0.00143 
       Octanol/air (Koa) model:  0.00316 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.5739 E-12 cm3/molecule-sec
      Half-Life =     0.388 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.655 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  104
      Log Koc:  2.017 

 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 = 0.441 (BCF = 2.761)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.003E+004  hours   (417.8 days)
    Half-Life from Model Lake : 1.095E+005  hours   (4562 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.374           9.31         1000       
   Water     38.4            900          1000       
   Soil      61.1            1.8e+003     1000       
   Sediment  0.0959          8.1e+003     0          
     Persistence Time: 813 hr

    Click to predict properties on the Chemicalize site


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