ChemSpider 2D Image | 2-Benzyl-5-nitroisoindoline | C15H14N2O2

2-Benzyl-5-nitroisoindoline

  • Molecular FormulaC15H14N2O2
  • Average mass254.284 Da
  • Monoisotopic mass254.105530 Da
  • ChemSpider ID11256285

More details:






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

127168-68-7 [RN]
1H-Isoindole, 2,3-dihydro-5-nitro-2-(phenylmethyl)- [ACD/Index Name]
2-Benzyl-5-nitroisoindolin [German] [ACD/IUPAC Name]
2-Benzyl-5-nitroisoindoline [ACD/IUPAC Name]
2-Benzyl-5-nitroisoindoline [French] [ACD/IUPAC Name]
[127168-68-7] [RN]
1H-Isoindole,2,3-dihydro-5-nitro-2-(phenylmethyl)-
2-benzyl-5-nitro-1,3-dihydroisoindole
6,7-Dimethoxy-4-(4-nitrophenoxy)quinoline [ACD/IUPAC Name]
MFCD12406115

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 372.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.0±3.0 kJ/mol
    Flash Point: 179.0±27.9 °C
    Index of Refraction: 1.653
    Molar Refractivity: 73.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 82.15
    ACD/KOC (pH 5.5): 693.03
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 144.99
    ACD/KOC (pH 7.4): 1223.15
    Polar Surface Area: 49 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 57.4±3.0 dyne/cm
    Molar Volume: 199.7±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) =  3.22
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  380.04  (Adapted Stein & Brown method)
        Melting Pt (deg C):  146.89  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.46E-006  (Modified Grain method)
        Subcooled liquid VP: 2.53E-005 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):  166.7
           log Kow used: 3.22 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  24.096 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.44E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.930E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.22  (KowWin est)
      Log Kaw used:  -7.852  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.072
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2443
       Biowin2 (Non-Linear Model)     :   0.0283
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2348  (months      )
       Biowin4 (Primary Survey Model) :   3.0894  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.4181
       Biowin6 (MITI Non-Linear Model):   0.0006
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0201
     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):  0.00337 Pa (2.53E-005 mm Hg)
      Log Koa (Koawin est  ): 11.072
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000889 
           Octanol/air (Koa) model:  0.029 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0311 
           Mackay model           :  0.0664 
           Octanol/air (Koa) model:  0.699 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  91.3873 E-12 cm3/molecule-sec
          Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.404 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0488 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.325E+004
          Log Koc:  4.522 
    
     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 = 1.776 (BCF = 59.72)
           log Kow used: 3.22 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.714E+006  hours   (1.131E+005 days)
        Half-Life from Model Lake : 2.961E+007  hours   (1.234E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               8.06  percent
        Total biodegradation:        0.14  percent
        Total sludge adsorption:     7.92  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       0.00173         2.81         1000       
       Water     9.98            1.44e+003    1000       
       Soil      89.6            2.88e+003    1000       
       Sediment  0.426           1.3e+004     0          
         Persistence Time: 2.72e+003 hr
    
    
    
    
                        

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