ChemSpider 2D Image | Parcetasal | C17H15NO5

Parcetasal

  • Molecular FormulaC17H15NO5
  • Average mass313.305 Da
  • Monoisotopic mass313.095032 Da
  • ChemSpider ID59092

More details:

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

(±)-4'-((2-Methyl-4-oxo-1,3-benzodioxan-2-yl)oxy)acetanilide
3LSZ7869T2
87549-36-8 [RN]
Acetamide, N-[4-[(2-methyl-4-oxo-4H-1,3-benzodioxin-2-yl)oxy]phenyl]- [ACD/Index Name]
N-(4-((2-Methyl-4-oxo-4H-1,3-benzadioxin-2-yl)oxy)phenyl)acetamide
N-{4-[(2-Methyl-4-oxo-4H-1,3-benzodioxin-2-yl)oxy]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{4-[(2-Methyl-4-oxo-4H-1,3-benzodioxin-2-yl)oxy]phenyl}acetamide [ACD/IUPAC Name]
N-{4-[(2-Méthyl-4-oxo-4H-1,3-benzodioxin-2-yl)oxy]phényl}acétamide [French] [ACD/IUPAC Name]
Parcetasal [INN]
UNII:3LSZ7869T2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6824 [DBID]
MR 897 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 590.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 310.6±30.1 °C
Index of Refraction: 1.615
Molar Refractivity: 82.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 21.93
ACD/KOC (pH 5.5): 317.33
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 21.93
ACD/KOC (pH 7.4): 317.34
Polar Surface Area: 74 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 235.8±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.98E-011  (Modified Grain method)
    Subcooled liquid VP: 9.87E-009 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):  42.98
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8682 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.654E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -12.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0626
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2644  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8309  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7750
   Biowin6 (MITI Non-Linear Model):   0.7021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4607
 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):  1.32E-006 Pa (9.87E-009 mm Hg)
  Log Koa (Koawin est  ): 15.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28 
       Octanol/air (Koa) model:  805 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.4300 E-12 cm3/molecule-sec
      Half-Life =     0.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.084 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  183
      Log Koc:  2.262 

 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 = 1.444 (BCF = 27.79)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.308E+011  hours   (9.617E+009 days)
    Half-Life from Model Lake : 2.518E+012  hours   (1.049E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       4.65e-006       8.17         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.197           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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