ChemSpider 2D Image | 1-(2-Fluoro-4-nitrophenyl)pyrrolidine | C10H11FN2O2

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

  • Molecular FormulaC10H11FN2O2
  • Average mass210.205 Da
  • Monoisotopic mass210.080460 Da
  • ChemSpider ID2147002

More details:

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

1-(2-Fluor-4-nitrophenyl)pyrrolidin [German] [ACD/IUPAC Name]
1-(2-Fluoro-4-nitrophenyl)pyrrolidine [ACD/IUPAC Name]
1-(2-Fluoro-4-nitrophényl)pyrrolidine [French] [ACD/IUPAC Name]
385380-74-5 [RN]
Pyrrolidine, 1-(2-fluoro-4-nitrophenyl)- [ACD/Index Name]
[385380-74-5] [RN]
1261268-91-0 [RN]
3-fluoro-4-(pyrrolidin-1-yl)nitrobenzene
72824-04-5 [RN]
allylboronic acid pinacol ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05046829 [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: 345.1±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.9±3.0 kJ/mol
    Flash Point: 162.5±25.1 °C
    Index of Refraction: 1.577
    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: 3.13
    ACD/LogD (pH 5.5): 2.89
    ACD/BCF (pH 5.5): 91.91
    ACD/KOC (pH 5.5): 885.09
    ACD/LogD (pH 7.4): 2.89
    ACD/BCF (pH 7.4): 91.92
    ACD/KOC (pH 7.4): 885.13
    Polar Surface Area: 49 Å2
    Polarizability: 21.0±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 160.0±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000325  (Modified Grain method)
    Subcooled liquid VP: 0.00175 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):  38.58
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.330E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -4.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6728
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9033  (months      )
   Biowin4 (Primary Survey Model) :   3.1615  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0647
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2192
 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):  0.233 Pa (0.00175 mm Hg)
  Log Koa (Koawin est  ): 7.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-005 
       Octanol/air (Koa) model:  2.25E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000464 
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  0.0018 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6667 E-12 cm3/molecule-sec
      Half-Life =     0.494 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000746 (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 = 1.655 (BCF = 45.19)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2776  hours   (115.6 days)
    Half-Life from Model Lake :  3.04E+004  hours   (1267 days)

 Removal In Wastewater Treatment:
    Total removal:               6.25  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.10  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.266           11.8         1000       
   Water     15.1            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.437           1.3e+004     0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


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