ChemSpider 2D Image | 3-Amino-N-[2-(diethylamino)ethyl]-5-fluoro-2-methoxybenzamide | C14H22FN3O2

3-Amino-N-[2-(diethylamino)ethyl]-5-fluoro-2-methoxybenzamide

  • Molecular FormulaC14H22FN3O2
  • Average mass283.342 Da
  • Monoisotopic mass283.169617 Da
  • ChemSpider ID111881

More details:

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

3-Amino-N-[2-(diethylamino)ethyl]-5-fluor-2-methoxybenzamid [German] [ACD/IUPAC Name]
3-Amino-N-[2-(diethylamino)ethyl]-5-fluoro-2-methoxybenzamide [ACD/IUPAC Name]
3-Amino-N-[2-(diéthylamino)éthyl]-5-fluoro-2-méthoxybenzamide [French] [ACD/IUPAC Name]
Benzamide, 3-amino-N-[2-(diethylamino)ethyl]-5-fluoro-2-methoxy- [ACD/Index Name]
133849-94-2 [RN]
Benzamide, 3-amino-N-(2-(diethylamino)ethyl)-5-fluoro-2-methoxy-
p1435

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

P 1435 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 393.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 191.9±27.9 °C
Index of Refraction: 1.534
Molar Refractivity: 77.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): -1.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.13
Polar Surface Area: 68 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 250.1±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-008  (Modified Grain method)
    Subcooled liquid VP: 9.31E-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):  1318
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47777 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.771E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -14.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2943
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6640  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3386  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1812
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2321
 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):  0.000124 Pa (9.31E-007 mm Hg)
  Log Koa (Koawin est  ): 15.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0242 
       Octanol/air (Koa) model:  774 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.466 
       Mackay model           :  0.659 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.5939 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.830 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.563 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  373.7
      Log Koc:  2.573 

 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 = 0.261 (BCF = 1.823)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.142E+012  hours   (2.976E+011 days)
    Half-Life from Model Lake : 7.791E+013  hours   (3.246E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       2.24e-009       1.66         1000       
   Water     43              4.32e+003    1000       
   Soil      56.9            8.64e+003    1000       
   Sediment  0.1             3.89e+004    0          
     Persistence Time: 1.84e+003 hr

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