ChemSpider 2D Image | 3-Nitro-4-(1-pyrrolidinyl)benzoic acid | C11H12N2O4

3-Nitro-4-(1-pyrrolidinyl)benzoic acid

  • Molecular FormulaC11H12N2O4
  • Average mass236.224 Da
  • Monoisotopic mass236.079712 Da
  • ChemSpider ID2904803

More details:

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

3-Nitro-4-(1-pyrrolidinyl)benzoesäure [German] [ACD/IUPAC Name]
3-Nitro-4-(1-pyrrolidinyl)benzoic acid [ACD/IUPAC Name]
3-Nitro-4-(pyrrolidin-1-yl)benzoic acid
3-Nitro-4-pyrrolidin-1-yl-benzoic acid
40832-81-3 [RN]
Acide 3-nitro-4-(1-pyrrolidinyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-nitro-4-(1-pyrrolidinyl)- [ACD/Index Name]
[40832-81-3] [RN]
19555-48-7 [RN]
3-nitro-4-(pyrrolidin-1-yl)benzoicacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0029288 [DBID]
MFCD02112810 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 442.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.8±3.0 kJ/mol
    Flash Point: 221.6±27.3 °C
    Index of Refraction: 1.631
    Molar Refractivity: 59.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.22
    ACD/LogD (pH 5.5): 1.28
    ACD/BCF (pH 5.5): 2.93
    ACD/KOC (pH 5.5): 35.43
    ACD/LogD (pH 7.4): -0.35
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 86 Å2
    Polarizability: 23.8±0.5 10-24cm3
    Surface Tension: 65.1±3.0 dyne/cm
    Molar Volume: 168.3±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) =  0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-014  (Modified Grain method)
    Subcooled liquid VP: 4.93E-012 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):  9632
       log Kow used: 0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  629.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.329E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.54  (KowWin est)
  Log Kaw used:  -19.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6062
   Biowin2 (Non-Linear Model)     :   0.4599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5080  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2252  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3928
   Biowin6 (MITI Non-Linear Model):   0.2393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1772
 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):  6.57E-010 Pa (4.93E-012 mm Hg)
  Log Koa (Koawin est  ): 19.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.56E+003 
       Octanol/air (Koa) model:  1.43E+007 
   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 =  27.6059 E-12 cm3/molecule-sec
      Half-Life =     0.387 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.649 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    :  141.1
      Log Koc:  2.150 

 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: 0.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.177E+017  hours   (2.574E+016 days)
    Half-Life from Model Lake : 6.738E+018  hours   (2.808E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       5.62e-009       9.3          1000       
   Water     44.2            900          1000       
   Soil      55.7            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr

    Click to predict properties on the Chemicalize site


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