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ChemSpider 2D Image | 2-{[(3,4-Diethoxyphenyl)acetyl]amino}benzamide | C19H22N2O4

2-{[(3,4-Diethoxyphenyl)acetyl]amino}benzamide

  • Molecular FormulaC19H22N2O4
  • Average mass342.389 Da
  • Monoisotopic mass342.157959 Da
  • ChemSpider ID1553619

More details:






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

2-{[(3,4-Diethoxyphenyl)acetyl]amino}benzamid [German] [ACD/IUPAC Name]
2-{[(3,4-Diethoxyphenyl)acetyl]amino}benzamide [ACD/IUPAC Name]
2-{[2-(3,4-Diéthoxyphényl)acétyl]amino}benzamide [French] [ACD/IUPAC Name]
Benzeneacetamide, N-[2-(aminocarbonyl)phenyl]-3,4-diethoxy- [ACD/Index Name]
2-[[2-(3,4-diethoxyphenyl)acetyl]amino]benzamide
2-[2-(3,4-diethoxyphenyl)acetylamino]benzamide
2-[2-(3,4-Diethoxy-phenyl)-acetylamino]-benzamide
2-{[2-(3,4-diethoxyphenyl)acetyl]amino}benzamide
494831-10-6 [RN]
AC1M12QR
More...

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

AN-329/41326895 [DBID]
ZINC02550679 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 585.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.6±30.1 °C
Index of Refraction: 1.598
Molar Refractivity: 96.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.84
ACD/KOC (pH 5.5): 468.93
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.84
ACD/KOC (pH 7.4): 468.93
Polar Surface Area: 91 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 282.9±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-012  (Modified Grain method)
    Subcooled liquid VP: 3.93E-010 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):  28.01
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.982 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.509E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -13.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3233
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1430  (months      )
   Biowin4 (Primary Survey Model) :   3.8503  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4387
   Biowin6 (MITI Non-Linear Model):   0.2096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8406
 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):  5.24E-008 Pa (3.93E-010 mm Hg)
  Log Koa (Koawin est  ): 15.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57.3 
       Octanol/air (Koa) model:  1.89E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.5872 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.768 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  898.8
      Log Koc:  2.954 

 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 = 1.455 (BCF = 28.54)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.417E+011  hours   (2.257E+010 days)
    Half-Life from Model Lake : 5.909E+012  hours   (2.462E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       3.95e-005       3.54         1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.188           1.3e+004     0          
     Persistence Time: 2.58e+003 hr




                    

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