ChemSpider 2D Image | 1-(2-Nitrophenyl)pyrrolidine | C10H12N2O2

1-(2-Nitrophenyl)pyrrolidine

  • Molecular FormulaC10H12N2O2
  • Average mass192.214 Da
  • Monoisotopic mass192.089874 Da
  • ChemSpider ID10277623

More details:

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

1-(2-Nitrophenyl)pyrrolidin [German] [ACD/IUPAC Name]
1-(2-Nitrophenyl)pyrrolidine [ACD/IUPAC Name]
1-(2-Nitrophényl)pyrrolidine [French] [ACD/IUPAC Name]
40832-79-9 [RN]
Pyrrolidine, 1-(2-nitrophenyl)- [ACD/Index Name]
(1-methyl-1-nitro-ethyl)benzene
(2-nitrophenyl)pyrrolidine
[40832-79-9] [RN]
1-(2-NITRO-PHENYL)-PYRROLIDINE
1-(2-NITROPHENYL)PYRROLIDINE|1-(2-NITROPHENYL)PYRROLIDINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 322.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.4±3.0 kJ/mol
    Flash Point: 148.6±23.2 °C
    Index of Refraction: 1.596
    Molar Refractivity: 53.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 108.87
    ACD/KOC (pH 5.5): 997.64
    ACD/LogD (pH 7.4): 2.99
    ACD/BCF (pH 7.4): 109.45
    ACD/KOC (pH 7.4): 1002.96
    Polar Surface Area: 49 Å2
    Polarizability: 21.0±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 155.8±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000285  (Modified Grain method)
    Subcooled liquid VP: 0.00147 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):  70.73
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  123.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.019E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -3.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1457
   Biowin2 (Non-Linear Model)     :   0.0115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3500  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1740  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0204
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3146
 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):  0.196 Pa (0.00147 mm Hg)
  Log Koa (Koawin est  ): 6.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E-005 
       Octanol/air (Koa) model:  7.57E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000553 
       Mackay model           :  0.00122 
       Octanol/air (Koa) model:  6.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.8007 E-12 cm3/molecule-sec
      Half-Life =     0.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.797 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  376.3
      Log Koc:  2.576 

 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 = 1.501 (BCF = 31.68)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      142.6  hours   (5.941 days)
    Half-Life from Model Lake :       1672  hours   (69.66 days)

 Removal In Wastewater Treatment:
    Total removal:               4.97  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.54  percent
    Total to Air:                0.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.35            7.59         1000       
   Water     20              900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  0.336           8.1e+003     0          
     Persistence Time: 986 hr

    Click to predict properties on the Chemicalize site


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