ChemSpider 2D Image | p-ethoxytoluene | C9H12O

p-ethoxytoluene

  • Molecular FormulaC9H12O
  • Average mass136.191 Da
  • Monoisotopic mass136.088821 Da
  • ChemSpider ID66584

More details:

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

1-Ethoxy-4-methylbenzene [ACD/IUPAC Name]
1-Éthoxy-4-méthylbenzène [French] [ACD/IUPAC Name]
1-Ethoxy-4-methylbenzol [German] [ACD/IUPAC Name]
622-60-6 [RN]
Benzene, 1-ethoxy-4-methyl- [ACD/Index Name]
Ethyl 4-methylphenyl ether
Ethyl p-tolyl ether
p-ethoxytoluene
Phenetole, p-methyl-
p-Methylphenetole
More...

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

AI3-24341 [DBID]
NSC 6259 [DBID]
NSC6259 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 191.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.0±3.0 kJ/mol
Flash Point: 70.0±0.0 °C
Index of Refraction: 1.492
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 105.54
ACD/KOC (pH 5.5): 977.19
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 105.54
ACD/KOC (pH 7.4): 977.19
Polar Surface Area: 9 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 146.2±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.638  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  188.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  190.9
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95.154 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-004  atm-m3/mole
   Group Method:   6.29E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.989E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -1.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8693
   Biowin2 (Non-Linear Model)     :   0.9802
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7652  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6598  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6263
   Biowin6 (MITI Non-Linear Model):   0.7601
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2070
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  77.3 Pa (0.58 mm Hg)
  Log Koa (Koawin est  ): 4.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.88E-008 
       Octanol/air (Koa) model:  1.66E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.4E-006 
       Mackay model           :  3.1E-006 
       Octanol/air (Koa) model:  1.32E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6703 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.929 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.25E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  351.8
      Log Koc:  2.546 

 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 = 1.696 (BCF = 49.71)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  0.00629 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        1.3  hours
    Half-Life from Model Lake :        112  hours   (4.668 days)

 Removal In Wastewater Treatment:
    Total removal:              72.18  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     4.16  percent
    Total to Air:               67.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.91            7.86         1000       
   Water     34.1            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.702           3.24e+003    0          
     Persistence Time: 184 hr

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