ChemSpider 2D Image | 2-[(2,5-Dimethoxyphenyl)carbamoyl]phenyl acetate | C17H17NO5

2-[(2,5-Dimethoxyphenyl)carbamoyl]phenyl acetate

  • Molecular FormulaC17H17NO5
  • Average mass315.321 Da
  • Monoisotopic mass315.110687 Da
  • ChemSpider ID2607108

More details:

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

2-[(2,5-Dimethoxyphenyl)carbamoyl]phenyl acetate [ACD/IUPAC Name]
2-[(2,5-Dimethoxyphenyl)carbamoyl]phenyl-acetat [German] [ACD/IUPAC Name]
Acétate de 2-[(2,5-diméthoxyphényl)carbamoyl]phényle [French] [ACD/IUPAC Name]
acetic acid [2-[(2,5-dimethoxyanilino)-oxomethyl]phenyl] ester
Benzamide, 2-(acetyloxy)-N-(2,5-dimethoxyphenyl)- [ACD/Index Name]
2-((2,5-Dimethoxyphenyl)carbamoyl)phenyl acetate
2-(2,5-dimethoxyphenylcarbamoyl)phenyl acetate
2-(2,5-dimethoxyphenylcarbamoyl)phenylacetate
2-[N-(2,5-dimethoxyphenyl)carbamoyl]phenyl acetate
287194-30-3 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 406.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 199.4±28.7 °C
Index of Refraction: 1.589
Molar Refractivity: 85.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 43.05
ACD/KOC (pH 5.5): 514.32
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 43.05
ACD/KOC (pH 7.4): 514.31
Polar Surface Area: 74 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 253.9±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-009  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  240.3
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.322 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.780E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -11.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2456
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4721  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9814  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6936
   Biowin6 (MITI Non-Linear Model):   0.5742
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1106
 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):  1.55E-005 Pa (1.16E-007 mm Hg)
  Log Koa (Koawin est  ): 13.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.194 
       Octanol/air (Koa) model:  9.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.875 
       Mackay model           :  0.939 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.9859 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.052 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  84
      Log Koc:  1.924 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.306E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.143  days   
  Kb Half-Life at pH 7:      61.430  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.759 (BCF = 5.744)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.023E+010  hours   (8.428E+008 days)
    Half-Life from Model Lake : 2.207E+011  hours   (9.194E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       5.71e-006       2.1          1000       
   Water     24.9            900          1000       
   Soil      75              1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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