ChemSpider 2D Image | (2Z)-2-(Fluoromethylene)-4-(4-fluorophenyl)-1-butanamine | C11H13F2N

(2Z)-2-(Fluoromethylene)-4-(4-fluorophenyl)-1-butanamine

  • Molecular FormulaC11H13F2N
  • Average mass197.224 Da
  • Monoisotopic mass197.101608 Da
  • ChemSpider ID5004978

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-(Fluormethylen)-4-(4-fluorphenyl)-1-butanamin [German] [ACD/IUPAC Name]
(2Z)-2-(Fluoromethylene)-4-(4-fluorophenyl)-1-butanamine [ACD/IUPAC Name]
(2Z)-2-(Fluorométhylène)-4-(4-fluorophényl)-1-butanamine [French] [ACD/IUPAC Name]
(2Z)-2-(Fluoromethylene)-4-(4-fluorophenyl)butan-1-amine
(2Z)-2-(fluoromethylidene)-4-(4-fluorophenyl)butan-1-amine
119386-96-8 [RN]
Benzenebutanamine, 4-fluoro-β-(fluoromethylene)-, (βZ)- [ACD/Index Name]
120635-25-8 [RN]
2-(fluoromethylene)-4-(4-fluorophenyl)butan-1-amine
MDL 72974
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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: 288.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 156.9±14.4 °C
Index of Refraction: 1.509
Molar Refractivity: 53.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): -0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 1.24
ACD/KOC (pH 7.4): 16.00
Polar Surface Area: 26 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 178.5±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0132  (Modified Grain method)
    Subcooled liquid VP: 0.0183 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):  1092
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  680.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.137E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -3.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0522
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3060  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5514  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2756
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4883
 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):  2.44 Pa (0.0183 mm Hg)
  Log Koa (Koawin est  ): 6.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E-006 
       Octanol/air (Koa) model:  1.89E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.44E-005 
       Mackay model           :  9.84E-005 
       Octanol/air (Koa) model:  0.000151 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.2085 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.412 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.957500 E-17 cm3/molecule-sec
      Half-Life =     0.387 Days (at 7E11 mol/cm3)
      Half-Life =      9.300 Hrs
   Fraction sorbed to airborne particulates (phi): 7.14E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.237E+004
      Log Koc:  4.092 

 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 = 1.667 (BCF = 46.42)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      221.9  hours   (9.245 days)
    Half-Life from Model Lake :       2538  hours   (105.8 days)

 Removal In Wastewater Treatment:
    Total removal:               6.52  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.19  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.148           3.18         1000       
   Water     19.2            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.51            8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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