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Search term: MF = 'C_{19}H_{19}NO_{8}'
ChemSpider 2D Image | 2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl 3,4,5-trimethoxybenzoate | C19H19NO8

2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl 3,4,5-trimethoxybenzoate

  • Molecular FormulaC19H19NO8
  • Average mass389.356 Da
  • Monoisotopic mass389.111053 Da
  • ChemSpider ID1913998

More details:

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

2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl 3,4,5-trimethoxybenzoate [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl-3,4,5-trimethoxybenzoat [German] [ACD/IUPAC Name]
3,4,5-Triméthoxybenzoate de 2-(1,3-benzodioxol-5-ylamino)-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trimethoxy-, 2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl ester [ACD/Index Name]
[(2H-1,3-benzodioxol-5-yl)carbamoyl]methyl 3,4,5-trimethoxybenzoate
3,4,5-Trimethoxy-benzoic acid benzo[1,3]dioxol-5-ylcarbamoylmethyl ester
386262-54-0 [RN]

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

ZINC03452052 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 544.7±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 283.2±29.8 °C
Index of Refraction: 1.597
Molar Refractivity: 98.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.14
ACD/KOC (pH 5.5): 388.93
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.14
ACD/KOC (pH 7.4): 388.90
Polar Surface Area: 102 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 288.0±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-011  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  50.12
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3577 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.114E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -15.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6061
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1341  (months      )
   Biowin4 (Primary Survey Model) :   4.1060  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1118
   Biowin6 (MITI Non-Linear Model):   0.9280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5202
 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):  2.57E-007 Pa (1.93E-009 mm Hg)
  Log Koa (Koawin est  ): 17.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.7 
       Octanol/air (Koa) model:  1.79E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.6127 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.752 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4412
      Log Koc:  3.645 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.109E-001  L/mol-sec
  Kb Half-Life at pH 8:      25.804  days   
  Kb Half-Life at pH 7:     258.037  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.970 (BCF = 9.324)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.334E+014  hours   (9.725E+012 days)
    Half-Life from Model Lake : 2.546E+015  hours   (1.061E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       2.34e-008       1.5          1000       
   Water     19.7            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  0.0975          1.3e+004     0          
     Persistence Time: 2.06e+003 hr

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