ChemSpider 2D Image | 4-(Dimethylamino)-N-(4-fluoro-3-nitrophenyl)benzamide | C15H14FN3O3

4-(Dimethylamino)-N-(4-fluoro-3-nitrophenyl)benzamide

  • Molecular FormulaC15H14FN3O3
  • Average mass303.288 Da
  • Monoisotopic mass303.101929 Da
  • ChemSpider ID4328091

More details:

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

4-(Dimethylamino)-N-(4-fluor-3-nitrophenyl)benzamid [German] [ACD/IUPAC Name]
4-(Dimethylamino)-N-(4-fluoro-3-nitrophenyl)benzamide [ACD/IUPAC Name]
4-(Diméthylamino)-N-(4-fluoro-3-nitrophényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-(dimethylamino)-N-(4-fluoro-3-nitrophenyl)- [ACD/Index Name]
[4-(dimethylamino)phenyl]-N-(4-fluoro-3-nitrophenyl)carboxamide
4-Dimethylamino-N-(4-fluoro-3-nitro-phenyl)-benzamide
MFCD01216819

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

EU-0037511 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 390.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 189.6±27.9 °C
Index of Refraction: 1.656
Molar Refractivity: 81.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 113.22
ACD/KOC (pH 5.5): 1027.45
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 113.27
ACD/KOC (pH 7.4): 1027.89
Polar Surface Area: 78 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 222.3±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-009  (Modified Grain method)
    Subcooled liquid VP: 1.97E-007 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):  3.924
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8788 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.94E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.112E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -11.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5070
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6434  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2327  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2602
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8479
 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):  2.63E-005 Pa (1.97E-007 mm Hg)
  Log Koa (Koawin est  ): 15.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.805 
       Mackay model           :  0.901 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.5296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.853 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1930
      Log Koc:  3.286 

 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 = 2.083 (BCF = 120.9)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  8.94E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.141E+010  hours   (4.752E+008 days)
    Half-Life from Model Lake : 1.244E+011  hours   (5.184E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       1.09e-006       1.27         1000       
   Water     4.58            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.677           3.89e+004    0          
     Persistence Time: 7.73e+003 hr

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