ChemSpider 2D Image | 2,4,5-Trimethoxypropiophenone | C12H16O4

2,4,5-Trimethoxypropiophenone

  • Molecular FormulaC12H16O4
  • Average mass224.253 Da
  • Monoisotopic mass224.104858 Da
  • ChemSpider ID610798

More details:

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

1-(2,4,5-Trimethoxyphenyl)-1-propanon [German] [ACD/IUPAC Name]
1-(2,4,5-Trimethoxyphenyl)-1-propanone [ACD/IUPAC Name]
1-(2,4,5-Triméthoxyphényl)-1-propanone [French] [ACD/IUPAC Name]
1-(2,4,5-trimethoxyphenyl)propan-1-one
1-[(2,4,5-Trimethoxy)phenyl]-1-propanone
1-Propanone, 1-(2,4,5-trimethoxyphenyl)- [ACD/Index Name]
2,4,5-Trimethoxylproriophenone
2,4,5-Trimethoxypropiophenone
3904-18-5 [RN]
2,4,5-TRIMETHOXYLPROPRIOPHENONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_006421 [DBID]
ZINC00081248 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 342.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.6±3.0 kJ/mol
Flash Point: 150.5±26.5 °C
Index of Refraction: 1.494
Molar Refractivity: 60.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.94
ACD/KOC (pH 5.5): 327.77
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.94
ACD/KOC (pH 7.4): 327.77
Polar Surface Area: 45 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 209.5±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000247  (Modified Grain method)
    Subcooled liquid VP: 0.00104 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):  793.5
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  347.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-009  atm-m3/mole
   Group Method:   8.29E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.185E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -6.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0433
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5067  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7333  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8159
   Biowin6 (MITI Non-Linear Model):   0.8321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4951
 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):  0.139 Pa (0.00104 mm Hg)
  Log Koa (Koawin est  ): 8.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-005 
       Octanol/air (Koa) model:  0.000173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000781 
       Mackay model           :  0.00173 
       Octanol/air (Koa) model:  0.0136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.7277 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.673 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  147.5
      Log Koc:  2.169 

 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 = -0.084 (BCF = 0.8237)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      107.3  hours   (4.47 days)
    Half-Life from Model Lake :       1296  hours   (54 days)

 Removal In Wastewater Treatment:
    Total removal:               2.61  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  percent
    Total to Air:                0.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.103           1.35         1000       
   Water     33.4            900          1000       
   Soil      66.3            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 720 hr

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