ChemSpider 2D Image | 1,2,5-Trimethoxy-3-methylbenzene | C10H14O3

1,2,5-Trimethoxy-3-methylbenzene

  • Molecular FormulaC10H14O3
  • Average mass182.216 Da
  • Monoisotopic mass182.094299 Da
  • ChemSpider ID148754

More details:

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

1,2,5-Trimethoxy-3-methylbenzene [ACD/IUPAC Name]
1,2,5-Triméthoxy-3-méthylbenzène [French] [ACD/IUPAC Name]
1,2,5-Trimethoxy-3-methylbenzol [German] [ACD/IUPAC Name]
Benzene, 1,2,5-trimethoxy-3-methyl- [ACD/Index Name]
1,2,5-TRIMETHOXY-3-METHYL-BENZENE
2,3,5-trimethoxytoluene
38790-14-6 [RN]
502-49-8 [RN]
MFCD27950224
toluene, 2,3,5-trimethoxy-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 261.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.9±3.0 kJ/mol
Flash Point: 85.9±23.2 °C
Index of Refraction: 1.487
Molar Refractivity: 51.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.74
ACD/KOC (pH 5.5): 304.93
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.74
ACD/KOC (pH 7.4): 304.93
Polar Surface Area: 28 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 177.7±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0174  (Modified Grain method)
    Subcooled liquid VP: 0.027 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):  623.3
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.074 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-006  atm-m3/mole
   Group Method:   3.08E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.693E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -4.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1112
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5473  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7477  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8149
   Biowin6 (MITI Non-Linear Model):   0.8628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5688
 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):  3.6 Pa (0.027 mm Hg)
  Log Koa (Koawin est  ): 6.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E-007 
       Octanol/air (Koa) model:  9.1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.01E-005 
       Mackay model           :  6.67E-005 
       Octanol/air (Koa) model:  7.28E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.6248 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.84E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  442.8
      Log Koc:  2.646 

 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 = 1.045 (BCF = 11.09)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  0.00308 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.634  hours
    Half-Life from Model Lake :        131  hours   (5.459 days)

 Removal In Wastewater Treatment:
    Total removal:              55.84  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.50  percent
    Total to Air:               54.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.09            1.27         1000       
   Water     60.4            900          1000       
   Soil      38.2            1.8e+003     1000       
   Sediment  0.336           8.1e+003     0          
     Persistence Time: 138 hr

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