ChemSpider 2D Image | N-Cyclopropyl-2-nitro-5-(1-pyrrolidinyl)aniline | C13H17N3O2

N-Cyclopropyl-2-nitro-5-(1-pyrrolidinyl)aniline

  • Molecular FormulaC13H17N3O2
  • Average mass247.293 Da
  • Monoisotopic mass247.132080 Da
  • ChemSpider ID2195441

More details:






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

Benzenamine, N-cyclopropyl-2-nitro-5-(1-pyrrolidinyl)- [ACD/Index Name]
N-Cyclopropyl-2-nitro-5-(1-pyrrolidinyl)anilin [German] [ACD/IUPAC Name]
N-Cyclopropyl-2-nitro-5-(1-pyrrolidinyl)aniline [ACD/IUPAC Name]
N-Cyclopropyl-2-nitro-5-(1-pyrrolidinyl)aniline [French] [ACD/IUPAC Name]
1-{3-(cyclopropylamino)-4-nitrophenyl}pyrrolidine
346459-29-8 [RN]
cyclopropyl-(2-nitro-5-pyrrolidino-phenyl)amine
cyclopropyl(2-nitro-5-pyrrolidinylphenyl)amine
N-cyclopropyl-2-nitro-5-(pyrrolidin-1-yl)aniline
N-cyclopropyl-2-nitro-5-pyrrolidin-1-ylaniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2307/0097307 [DBID]
AN-465/13859062 [DBID]
EU-0019045 [DBID]
MLS000676948 [DBID]
SMR000271127 [DBID]
ZINC04035880 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 464.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 234.6±27.3 °C
Index of Refraction: 1.681
Molar Refractivity: 69.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 335.20
ACD/KOC (pH 5.5): 2234.60
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 335.26
ACD/KOC (pH 7.4): 2234.97
Polar Surface Area: 61 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 69.5±3.0 dyne/cm
Molar Volume: 184.6±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-013  (Modified Grain method)
    Subcooled liquid VP: 2.72E-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):  2866
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  400.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.200E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -17.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1903
   Biowin2 (Non-Linear Model)     :   0.0095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2607  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0931  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1229
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9212
 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):  3.63E-009 Pa (2.72E-011 mm Hg)
  Log Koa (Koawin est  ): 18.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  827 
       Octanol/air (Koa) model:  1.65E+006 
   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 = 216.0867 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 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    :  2641
      Log Koc:  3.422 

 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 = 0.135 (BCF = 1.364)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.106E+016  hours   (8.777E+014 days)
    Half-Life from Model Lake : 2.298E+017  hours   (9.574E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.72e-008       1.19         1000       
   Water     39.7            900          1000       
   Soil      60.2            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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