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ChemSpider 2D Image | 2-[(1,3-Benzodioxol-5-ylmethyl)amino]-2-oxoethyl 3,4,5-triethoxybenzoate | C23H27NO8

2-[(1,3-Benzodioxol-5-ylmethyl)amino]-2-oxoethyl 3,4,5-triethoxybenzoate

  • Molecular FormulaC23H27NO8
  • Average mass445.462 Da
  • Monoisotopic mass445.173676 Da
  • ChemSpider ID3495803

More details:

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

2-[(1,3-Benzodioxol-5-ylmethyl)amino]-2-oxoethyl 3,4,5-triethoxybenzoate [ACD/IUPAC Name]
2-[(1,3-Benzodioxol-5-ylmethyl)amino]-2-oxoethyl-3,4,5-triethoxybenzoat [German] [ACD/IUPAC Name]
3,4,5-Triéthoxybenzoate de 2-[(1,3-benzodioxol-5-ylméthyl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-triethoxy-, 2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl ester [ACD/Index Name]
3,4,5-Triethoxy-benzoic acid [(benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 600.7±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 317.1±28.4 °C
Index of Refraction: 1.555
Molar Refractivity: 115.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 99.54
ACD/KOC (pH 5.5): 937.05
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 99.54
ACD/KOC (pH 7.4): 937.05
Polar Surface Area: 102 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 359.7±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-013  (Modified Grain method)
    Subcooled liquid VP: 1.22E-010 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):  1.469
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19826 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.492E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -15.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5793
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0101  (months      )
   Biowin4 (Primary Survey Model) :   4.0250  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0374
   Biowin6 (MITI Non-Linear Model):   0.8909
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5909
 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):  1.63E-008 Pa (1.22E-010 mm Hg)
  Log Koa (Koawin est  ): 19.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  184 
       Octanol/air (Koa) model:  5.73E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.7432 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.037 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.295E+005
      Log Koc:  5.361 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.649E-002  L/mol-sec
  Kb Half-Life at pH 8:     104.877  days   
  Kb Half-Life at pH 7:       2.871  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.036 (BCF = 108.7)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.322E+014  hours   (1.384E+013 days)
    Half-Life from Model Lake : 3.624E+015  hours   (1.51E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       2.26e-007       2.07         1000       
   Water     9.11            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.89            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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