ChemSpider 2D Image | MFCD02049976 | C18H19NO3

MFCD02049976

  • Molecular FormulaC18H19NO3
  • Average mass297.348 Da
  • Monoisotopic mass297.136505 Da
  • ChemSpider ID2069396

More details:

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

1,4-Benzodioxin-2-carboxamide, 2,3-dihydro-N-(2,4,6-trimethylphenyl)- [ACD/Index Name]
MFCD02049976
N-Mesityl-2,3-dihydro-1,4-benzodioxin-2-carboxamid [German] [ACD/IUPAC Name]
N-Mesityl-2,3-dihydro-1,4-benzodioxine-2-carboxamide [ACD/IUPAC Name]
N-Mésityl-2,3-dihydro-1,4-benzodioxine-2-carboxamide [French] [ACD/IUPAC Name]
(3R)-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
2,3-Dihydro-benzo[1,4]dioxine-2-carboxylic acid (2,4,6-trimethyl-phenyl)-amide
2H,3H-benzo[e]1,4-dioxan-2-yl-N-(2,4,6-trimethylphenyl)carboxamide
303031-77-8 [RN]
AC1MDHZG
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01833340 [DBID]
ChemDiv2_004209 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 456.2±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±3.0 kJ/mol
    Flash Point: 229.7±28.4 °C
    Index of Refraction: 1.610
    Molar Refractivity: 85.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 3.20
    ACD/BCF (pH 5.5): 159.96
    ACD/KOC (pH 5.5): 1315.75
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 160.05
    ACD/KOC (pH 7.4): 1316.46
    Polar Surface Area: 48 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 245.8±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-009  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  21.69
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.182 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.474E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -9.567  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2440
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1471  (months      )
   Biowin4 (Primary Survey Model) :   3.5728  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5505
   Biowin6 (MITI Non-Linear Model):   0.3148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1442
 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):  2.2E-005 Pa (1.65E-007 mm Hg)
  Log Koa (Koawin est  ): 12.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.136 
       Octanol/air (Koa) model:  1.57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.831 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.2935 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.826 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2261
      Log Koc:  3.354 

 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 = 1.796 (BCF = 62.51)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.523E+008  hours   (6.345E+006 days)
    Half-Life from Model Lake : 1.661E+009  hours   (6.922E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       0.000262        3.65         1000       
   Water     9.82            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.44            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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