ChemSpider 2D Image | beta-Methyl-beta-nitrostyrene | C9H9NO2

β-Methyl-β-nitrostyrene

  • Molecular FormulaC9H9NO2
  • Average mass163.173 Da
  • Monoisotopic mass163.063324 Da
  • ChemSpider ID609548
  • Double-bond stereo - Double-bond stereo


More details:






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

(2-Nitroprop-1-en-1-yl)benzene
[(1Z)-2-Nitro-1-propen-1-yl]benzene [ACD/IUPAC Name]
[(1Z)-2-Nitro-1-propén-1-yl]benzène [French] [ACD/IUPAC Name]
[(1Z)-2-Nitro-1-propen-1-yl]benzol [German] [ACD/IUPAC Name]
Benzene, [(1Z)-2-nitro-1-propen-1-yl]- [ACD/Index Name]
β-Methyl-β-nitrostyrene
β-Methyl-β-nitrostyrene
(2-Nitro-propenyl)-benzene
?-METHYL B-NITROSTYRENE
[(1Z)-2-NITROPROP-1-EN-1-YL]BENZENE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 263.0±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.1±3.0 kJ/mol
    Flash Point: 115.7±11.5 °C
    Index of Refraction: 1.586
    Molar Refractivity: 48.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.70
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 38.66
    ACD/KOC (pH 5.5): 476.21
    ACD/LogD (pH 7.4): 2.39
    ACD/BCF (pH 7.4): 38.66
    ACD/KOC (pH 7.4): 476.21
    Polar Surface Area: 46 Å2
    Polarizability: 19.0±0.5 10-24cm3
    Surface Tension: 42.4±3.0 dyne/cm
    Molar Volume: 143.0±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) =  0.92
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  436.60  (Adapted Stein & Brown method)
        Melting Pt (deg C):  178.26  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.91E-010  (Modified Grain method)
        Subcooled liquid VP: 1.53E-008 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):  1.062e+004
           log Kow used: 0.92 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  346.73 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.88E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.954E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.92  (KowWin est)
      Log Kaw used:  -12.929  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.849
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7975
       Biowin2 (Non-Linear Model)     :   0.9225
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8584  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6157  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2621
       Biowin6 (MITI Non-Linear Model):   0.2124
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0137
     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):  2.04E-006 Pa (1.53E-008 mm Hg)
      Log Koa (Koawin est  ): 13.849
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.47 
           Octanol/air (Koa) model:  17.3 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.982 
           Mackay model           :  0.992 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  54.1092 E-12 cm3/molecule-sec
          Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.372 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
          Half-Life =     0.084 Days (at 7E11 mol/cm3)
          Half-Life =      2.015 Hrs
       Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3382
          Log Koc:  3.529 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.92 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.88E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.605E+011  hours   (1.085E+010 days)
        Half-Life from Model Lake : 2.842E+012  hours   (1.184E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.88  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.79  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       4.62e-006       1.41         1000       
       Water     35.2            360          1000       
       Soil      64.7            720          1000       
       Sediment  0.0695          3.24e+003    0          
         Persistence Time: 605 hr
    
    
    
    
                        

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