ChemSpider 2D Image | MFCD00009151 | C17H22O8

MFCD00009151

  • Molecular FormulaC17H22O8
  • Average mass354.352 Da
  • Monoisotopic mass354.131470 Da
  • ChemSpider ID73999

More details:






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

(3,4,5-Triméthoxybenzoyl)malonate de diéthyle [French] [ACD/IUPAC Name]
231-283-0 [EINECS]
Diethyl (3,4,5-trimethoxybenzoyl)malonate [ACD/IUPAC Name]
DIETHYL (3,4,5-TRIMETHOXY-BENZOYL)-MALONATE
Diethyl-(3,4,5-trimethoxybenzoyl)malonat [German] [ACD/IUPAC Name]
MFCD00009151
Propanedioic acid, (3,4,5-trimethoxybenzoyl)-, diethyl ester
Propanedioic acid, 2-(3,4,5-trimethoxybenzoyl)-, diethyl ester [ACD/Index Name]
1,3-DIETHYL 2-(3,4,5-TRIMETHOXYBENZOYL)PROPANEDIOATE
7478-67-3 [RN]
More...

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

MLS000096604 [DBID]
NSC401517 [DBID]
SMR000062447 [DBID]
ZINC01594184 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 426.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 185.0±27.4 °C
Index of Refraction: 1.497
Molar Refractivity: 87.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.41
ACD/KOC (pH 5.5): 342.50
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 21.99
ACD/KOC (pH 7.4): 308.52
Polar Surface Area: 97 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 299.4±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.76E-007  (Modified Grain method)
    Subcooled liquid VP: 7.63E-006 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):  579
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  319.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.249E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -12.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3298
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4997  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0035  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1155
   Biowin6 (MITI Non-Linear Model):   0.9563
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6194
 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):  0.00102 Pa (7.63E-006 mm Hg)
  Log Koa (Koawin est  ): 13.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00295 
       Octanol/air (Koa) model:  4.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0963 
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.4209 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.389 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.28
      Log Koc:  1.821 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.742E-002  L/mol-sec
  Kb Half-Life at pH 8:      91.760  days   
  Kb Half-Life at pH 7:       2.512  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.636 (BCF = 0.2314)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.429E+010  hours   (2.262E+009 days)
    Half-Life from Model Lake : 5.923E+011  hours   (2.468E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.85e-007       2.78         1000       
   Water     38.5            900          1000       
   Soil      61.4            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement