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Search term: MF = 'C_{15}H_{19}NO_{8}'
ChemSpider 2D Image | 2-[(Ethoxycarbonyl)amino]-2-oxoethyl 3,4,5-trimethoxybenzoate | C15H19NO8

2-[(Ethoxycarbonyl)amino]-2-oxoethyl 3,4,5-trimethoxybenzoate

  • Molecular FormulaC15H19NO8
  • Average mass341.313 Da
  • Monoisotopic mass341.111053 Da
  • ChemSpider ID1913866

More details:

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

2-[(Ethoxycarbonyl)amino]-2-oxoethyl 3,4,5-trimethoxybenzoate [ACD/IUPAC Name]
2-[(Ethoxycarbonyl)amino]-2-oxoethyl-3,4,5-trimethoxybenzoat [German] [ACD/IUPAC Name]
3,4,5-Triméthoxybenzoate de 2-[(éthoxycarbonyl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trimethoxy-, 2-[(ethoxycarbonyl)amino]-2-oxoethyl ester [ACD/Index Name]

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

ZINC03451865 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.509
Molar Refractivity: 82.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.24
ACD/KOC (pH 5.5): 183.21
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 4.84
ACD/KOC (pH 7.4): 86.53
Polar Surface Area: 109 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 274.8±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-009  (Modified Grain method)
    Subcooled liquid VP: 8.47E-008 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):  157.1
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  499.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.345E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -11.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1550
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4107  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8156  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7430
   Biowin6 (MITI Non-Linear Model):   0.5655
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0848
 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):  1.13E-005 Pa (8.47E-008 mm Hg)
  Log Koa (Koawin est  ): 13.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.266 
       Octanol/air (Koa) model:  2.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.906 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.3240 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.239 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  192.9
      Log Koc:  2.285 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.826E-001  L/mol-sec
  Kb Half-Life at pH 8:      20.966  days   
  Kb Half-Life at pH 7:     209.662  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.786 (BCF = 6.11)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.815E+009  hours   (2.423E+008 days)
    Half-Life from Model Lake : 6.344E+010  hours   (2.643E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       2.74e-005       4.48         1000       
   Water     24.3            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.39e+003 hr

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