ChemSpider 2D Image | 1-(3,5-Difluorophenyl)propylamine | C9H11F2N

1-(3,5-Difluorophenyl)propylamine

  • Molecular FormulaC9H11F2N
  • Average mass171.187 Da
  • Monoisotopic mass171.085953 Da
  • ChemSpider ID19904185

More details:

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

1-(3,5-Difluorophenyl)-1-propanamine [ACD/IUPAC Name]
1-(3,5-Difluorophényl)-1-propanamine [French] [ACD/IUPAC Name]
1-(3,5-Difluorophenyl)propan-1-amine
1-(3,5-Difluorophenyl)propylamine
1-(3,5-Difluorphenyl)-1-propanamin [German] [ACD/IUPAC Name]
473732-61-5 [RN]
Benzenemethanamine, α-ethyl-3,5-difluoro- [ACD/Index Name]
1-(3,5-Difluorophenyl)-propylamine
1-(3,5-Difluorophenyl)propylamine|1-(3,5-Difluorophenyl)propan-1-amine
MFCD06761880
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 197.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.4±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.3±3.0 kJ/mol
    Flash Point: 86.5±10.2 °C
    Index of Refraction: 1.492
    Molar Refractivity: 44.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): -0.99
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.54
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 11.73
    Polar Surface Area: 26 Å2
    Polarizability: 17.4±0.5 10-24cm3
    Surface Tension: 33.8±3.0 dyne/cm
    Molar Volume: 151.6±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  202.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.317  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5751
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5245.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.242E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -4.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8001
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0314  (months      )
   Biowin4 (Primary Survey Model) :   3.6709  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3356
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7066
 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):  38.8 Pa (0.291 mm Hg)
  Log Koa (Koawin est  ): 6.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E-008 
       Octanol/air (Koa) model:  9.79E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.79E-006 
       Mackay model           :  6.19E-006 
       Octanol/air (Koa) model:  7.84E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.7661 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.479 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.49E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3112
      Log Koc:  3.493 

 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 = 1.132 (BCF = 13.54)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      522.5  hours   (21.77 days)
    Half-Life from Model Lake :       5809  hours   (242 days)

 Removal In Wastewater Treatment:
    Total removal:               2.88  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.19            4.96         1000       
   Water     22.9            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  0.158           1.3e+004     0          
     Persistence Time: 1.24e+003 hr

    Click to predict properties on the Chemicalize site


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