ChemSpider 2D Image | 3-Amino-N,N-diethylbenzamide | C11H16N2O

3-Amino-N,N-diethylbenzamide

  • Molecular FormulaC11H16N2O
  • Average mass192.258 Da
  • Monoisotopic mass192.126266 Da
  • ChemSpider ID235675

More details:






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

3-Amino-N,N-diethylbenzamid [German] [ACD/IUPAC Name]
3-Amino-N,N-diethylbenzamide [ACD/IUPAC Name]
3-Amino-N,N-diéthylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 3-amino-N,N-diethyl- [ACD/Index Name]
(3-aminophenyl)-N,N-diethylcarboxamide
[68269-83-0]
3-amino-(N,N-diethyl) benzamide
3-amino-N,N-diethyl-benzamide
68269-83-0 [RN]
'68269-83-0
More...

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

MFCD00025279 [DBID]
CCRIS 4693 [DBID]
NSC108233 [DBID]
ZINC00394110 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 372.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 178.8±23.2 °C
Index of Refraction: 1.559
Molar Refractivity: 58.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 3.42
ACD/KOC (pH 5.5): 83.56
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.48
ACD/KOC (pH 7.4): 85.01
Polar Surface Area: 46 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 180.0±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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000196 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):  1.006e+004
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6882.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.65E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.368E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -9.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6324
   Biowin2 (Non-Linear Model)     :   0.7432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5851  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6674  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2416
   Biowin6 (MITI Non-Linear Model):   0.1206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4985
 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):  0.0261 Pa (0.000196 mm Hg)
  Log Koa (Koawin est  ): 10.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000115 
       Octanol/air (Koa) model:  0.00557 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00413 
       Mackay model           :  0.0091 
       Octanol/air (Koa) model:  0.308 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.3666 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.877 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00661 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.67
      Log Koc:  1.953 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  6.65E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.221E+008  hours   (5.087E+006 days)
    Half-Life from Model Lake : 1.332E+009  hours   (5.549E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       8.88e-005       3.76         1000       
   Water     42.6            900          1000       
   Soil      57.3            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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