ChemSpider 2D Image | 3-Fluoro-5-(1-pyrrolidinyl)aniline | C10H13FN2

3-Fluoro-5-(1-pyrrolidinyl)aniline

  • Molecular FormulaC10H13FN2
  • Average mass180.222 Da
  • Monoisotopic mass180.106277 Da
  • ChemSpider ID11507396

More details:

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

3-Fluor-5-(1-pyrrolidinyl)anilin [German] [ACD/IUPAC Name]
3-Fluoro-5-(1-pyrrolidinyl)aniline [ACD/IUPAC Name]
3-Fluoro-5-(1-pyrrolidinyl)aniline [French] [ACD/IUPAC Name]
Benzenamine, 3-fluoro-5-(1-pyrrolidinyl)- [ACD/Index Name]
258864-26-5 [RN]
3-fluoro-5-(pyrrolidin-1-yl)aniline
MFCD12799890 [MDL number]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 346.9±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 163.6±25.1 °C
Index of Refraction: 1.589
Molar Refractivity: 50.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 4.50
ACD/KOC (pH 5.5): 65.48
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.45
ACD/KOC (pH 7.4): 297.90
Polar Surface Area: 29 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 150.5±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00136  (Modified Grain method)
    Subcooled liquid VP: 0.00431 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):  569.2
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2824.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.666E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -5.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5873
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0042  (months      )
   Biowin4 (Primary Survey Model) :   3.2048  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0544
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2829
 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):  0.575 Pa (0.00431 mm Hg)
  Log Koa (Koawin est  ): 8.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22E-006 
       Octanol/air (Koa) model:  4.58E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000189 
       Mackay model           :  0.000417 
       Octanol/air (Koa) model:  0.00365 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.4843 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000303 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  838.4
      Log Koc:  2.923 

 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 = 1.089 (BCF = 12.28)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.869E+004  hours   (1195 days)
    Half-Life from Model Lake : 3.131E+005  hours   (1.304E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       0.0366          1.19         1000       
   Water     22.3            1.44e+003    1000       
   Soil      77.5            2.88e+003    1000       
   Sediment  0.139           1.3e+004     0          
     Persistence Time: 1.36e+003 hr

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