ChemSpider 2D Image | 5-Nitro-2-(1-pyrrolidinyl)benzonitrile | C11H11N3O2

5-Nitro-2-(1-pyrrolidinyl)benzonitrile

  • Molecular FormulaC11H11N3O2
  • Average mass217.224 Da
  • Monoisotopic mass217.085129 Da
  • ChemSpider ID2173451

More details:






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

17615-42-8 [RN]
5-Nitro-2-(1-pyrrolidinyl)benzonitril [German] [ACD/IUPAC Name]
5-Nitro-2-(1-pyrrolidinyl)benzonitrile [ACD/IUPAC Name]
5-Nitro-2-(1-pyrrolidinyl)benzonitrile [French] [ACD/IUPAC Name]
5-nitro-2-(pyrrolidin-1-yl)benzonitrile
Benzonitrile, 5-nitro-2-(1-pyrrolidinyl)- [ACD/Index Name]
5-Nitro-2-pyrrolidin-1-ylbenzonitrile
5-Nitro-2-pyrrolidin-1-yl-benzonitrile
5-nitro-2-pyrrolidinylbenzenecarbonitrile

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

MFCD02930952 [DBID]
MLS000681005 [DBID]
SMR000269279 [DBID]
ZINC04702037 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 403.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.5±3.0 kJ/mol
    Flash Point: 197.9±27.3 °C
    Index of Refraction: 1.616
    Molar Refractivity: 57.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 29.14
    ACD/KOC (pH 5.5): 388.99
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 29.14
    ACD/KOC (pH 7.4): 388.99
    Polar Surface Area: 73 Å2
    Polarizability: 22.9±0.5 10-24cm3
    Surface Tension: 63.0±5.0 dyne/cm
    Molar Volume: 165.2±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) =  0.20
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  515.60  (Adapted Stein & Brown method)
        Melting Pt (deg C):  219.89  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.15E-013  (Modified Grain method)
        Subcooled liquid VP: 6.22E-011 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):  1.277e+004
           log Kow used: 0.20 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  854.99 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.02E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.158E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.20  (KowWin est)
      Log Kaw used:  -16.542  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.742
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7454
       Biowin2 (Non-Linear Model)     :   0.9114
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3797  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.1797  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1440
       Biowin6 (MITI Non-Linear Model):   0.0563
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.4428
     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):  8.29E-009 Pa (6.22E-011 mm Hg)
      Log Koa (Koawin est  ): 16.742
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  362 
           Octanol/air (Koa) model:  1.36E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  21.0167 E-12 cm3/molecule-sec
          Half-Life =     0.509 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.107 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  955.8
          Log Koc:  2.980 
    
     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: 0.20 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.02E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.232E+015  hours   (5.134E+013 days)
        Half-Life from Model Lake : 1.344E+016  hours   (5.6E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       2e-007          12.2         1000       
       Water     45.4            900          1000       
       Soil      54.5            1.8e+003     1000       
       Sediment  0.0885          8.1e+003     0          
         Persistence Time: 987 hr
    
    
    
    
                        

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