ChemSpider 2D Image | 4-Fluoro-N~1~-propyl-1,2-benzenediamine | C9H13FN2

4-Fluoro-N1-propyl-1,2-benzenediamine

  • Molecular FormulaC9H13FN2
  • Average mass168.211 Da
  • Monoisotopic mass168.106277 Da
  • ChemSpider ID8924946

More details:

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

1,2-Benzenediamine, 4-fluoro-N1-propyl- [ACD/Index Name]
4-Fluor-N1-propyl-1,2-benzoldiamin [German] [ACD/IUPAC Name]
4-Fluoro-N1-propyl-1,2-benzenediamine [ACD/IUPAC Name]
4-Fluoro-N1-propyl-1,2-benzènediamine [French] [ACD/IUPAC Name]
300798-95-2 [RN]
4-fluoro-1-N-propylbenzene-1,2-diamine
4-fluoro-N1-propylbenzene-1,2-diamine
4-fluoro-N1-propylbenzene-1,2-diamine
MFCD11186894 [MDL number]
SS-3714

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 279.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.8±3.0 kJ/mol
    Flash Point: 122.7±24.6 °C
    Index of Refraction: 1.580
    Molar Refractivity: 49.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 2.07
    ACD/BCF (pH 5.5): 19.88
    ACD/KOC (pH 5.5): 261.47
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 30.46
    ACD/KOC (pH 7.4): 400.69
    Polar Surface Area: 38 Å2
    Polarizability: 19.6±0.5 10-24cm3
    Surface Tension: 42.4±3.0 dyne/cm
    Molar Volume: 148.4±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00404  (Modified Grain method)
    Subcooled liquid VP: 0.00948 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):  1528
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2234 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.852E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -6.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6100
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1506  (months      )
   Biowin4 (Primary Survey Model) :   3.4017  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0376
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0334
 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):  1.26 Pa (0.00948 mm Hg)
  Log Koa (Koawin est  ): 8.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E-006 
       Octanol/air (Koa) model:  0.000153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.57E-005 
       Mackay model           :  0.00019 
       Octanol/air (Koa) model:  0.0121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.0001 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  592.2
      Log Koc:  2.772 

 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 = 0.754 (BCF = 5.681)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.498E+005  hours   (1.041E+004 days)
    Half-Life from Model Lake : 2.725E+006  hours   (1.135E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       0.0164          1.21         1000       
   Water     27.6            1.44e+003    1000       
   Soil      72.3            2.88e+003    1000       
   Sediment  0.0965          1.3e+004     0          
     Persistence Time: 1.47e+003 hr

    Click to predict properties on the Chemicalize site


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