ChemSpider 2D Image | 2,6-Dimethoxy-p-cymene | C12H18O2

2,6-Dimethoxy-p-cymene

  • Molecular FormulaC12H18O2
  • Average mass194.270 Da
  • Monoisotopic mass194.130676 Da
  • ChemSpider ID4934341

More details:

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

2,6-Dimethoxy-p-cymene
5-Isopropyl-1,3-dimethoxy-2-methylbenzene [ACD/IUPAC Name]
5-Isopropyl-1,3-diméthoxy-2-méthylbenzène [French] [ACD/IUPAC Name]
5-Isopropyl-1,3-dimethoxy-2-methylbenzol [German] [ACD/IUPAC Name]
Benzene, 1,3-dimethoxy-2-methyl-5-(1-methylethyl)- [ACD/Index Name]
2,6-dimethoxycymene
291774-65-7 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 261.6±40.0 °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: 91.0±26.9 °C
Index of Refraction: 1.487
Molar Refractivity: 58.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 219.97
ACD/KOC (pH 5.5): 1652.99
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 219.97
ACD/KOC (pH 7.4): 1652.99
Polar Surface Area: 18 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 203.8±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0142  (Modified Grain method)
    Subcooled liquid VP: 0.0196 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):  13.15
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-005  atm-m3/mole
   Group Method:   8.68E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.760E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -2.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0282
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5039  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5846  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5744
   Biowin6 (MITI Non-Linear Model):   0.6107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2298
 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):  2.61 Pa (0.0196 mm Hg)
  Log Koa (Koawin est  ): 6.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-006 
       Octanol/air (Koa) model:  2.14E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.15E-005 
       Mackay model           :  9.18E-005 
       Octanol/air (Koa) model:  0.000171 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.0698 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.66E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  698.8
      Log Koc:  2.844 

 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 = 2.502 (BCF = 317.5)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.00868 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.516  hours
    Half-Life from Model Lake :      133.4  hours   (5.559 days)

 Removal In Wastewater Treatment:
    Total removal:              82.45  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    26.28  percent
    Total to Air:               56.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.185           1.26         1000       
   Water     12.5            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  4.3             8.1e+003     0          
     Persistence Time: 632 hr

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