ChemSpider 2D Image | 1-(4-Chloro-2-nitrophenyl)pyrrolidine | C10H11ClN2O2

1-(4-Chloro-2-nitrophenyl)pyrrolidine

  • Molecular FormulaC10H11ClN2O2
  • Average mass226.660 Da
  • Monoisotopic mass226.050903 Da
  • ChemSpider ID251488

More details:

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

1-(4-Chlor-2-nitrophenyl)pyrrolidin [German] [ACD/IUPAC Name]
1-(4-Chloro-2-nitrophenyl)pyrrolidine [ACD/IUPAC Name]
1-(4-Chloro-2-nitro-phenyl)-pyrrolidine
1-(4-Chloro-2-nitrophényl)pyrrolidine [French] [ACD/IUPAC Name]
MFCD00545946 [MDL number]
n-[4-chloro-2-nitrophenyl]pyrrolidine
Pyrrolidine, 1-(4-chloro-2-nitrophenyl)- [ACD/Index Name]
(4-chloro-2-nitrophenyl)pyrrolidine
1-(4-chloro-2-nitro-phenyl)pyrrolidine
41173-36-8 [RN]

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

915044 [DBID]
BAS 00253666 [DBID]
NSC142165 [DBID]
ZINC03877844 [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: 357.5±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 170.0±25.1 °C
Index of Refraction: 1.607
Molar Refractivity: 57.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 261.71
ACD/KOC (pH 5.5): 1871.43
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 261.94
ACD/KOC (pH 7.4): 1873.08
Polar Surface Area: 49 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 167.8±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.36E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000452 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):  13.18
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.564 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.213E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -3.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0531
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0673  (months      )
   Biowin4 (Primary Survey Model) :   2.9590  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1249
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6215
 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):  0.0603 Pa (0.000452 mm Hg)
  Log Koa (Koawin est  ): 7.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.98E-005 
       Octanol/air (Koa) model:  4.46E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00179 
       Mackay model           :  0.00397 
       Octanol/air (Koa) model:  0.000356 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.8321 E-12 cm3/molecule-sec
      Half-Life =     0.513 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.161 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00288 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  609.4
      Log Koc:  2.785 

 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 = 1.997 (BCF = 99.31)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      208.5  hours   (8.685 days)
    Half-Life from Model Lake :       2400  hours   (100 days)

 Removal In Wastewater Treatment:
    Total removal:              13.23  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.83  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.322           12.3         1000       
   Water     14.2            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  1.22            1.3e+004     0          
     Persistence Time: 1.59e+003 hr

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