ChemSpider 2D Image | 2,5-Dihydroanisole | C7H10O

2,5-Dihydroanisole

  • Molecular FormulaC7H10O
  • Average mass110.154 Da
  • Monoisotopic mass110.073166 Da
  • ChemSpider ID68640

More details:

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

1,4-Cyclohexadiene, 1-methoxy- [ACD/Index Name]
1-Methoxy-1,4-cyclohexadien [German] [ACD/IUPAC Name]
1-Methoxy-1,4-cyclohexadiene
1-Méthoxy-1,4-cyclohexadiène [French] [ACD/IUPAC Name]
1-Methoxycyclohexa-1,4-diene [ACD/IUPAC Name]
2,5-Dihydroanisole [ACD/IUPAC Name]
220-747-8 [EINECS]
2886-59-1 [RN]
Cyclohexa-1,4-dien-1-yl methyl ether
L6U DUTJ AO1 [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1925467 [Beilstein] [DBID]
216151_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC01840966 [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: 170.5±39.0 °C at 760 mmHg
    Vapour Pressure: 1.9±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.0±3.0 kJ/mol
    Flash Point: 36.7±0.0 °C
    Index of Refraction: 1.482
    Molar Refractivity: 33.7±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.70
    ACD/LogD (pH 5.5): 1.34
    ACD/BCF (pH 5.5): 6.17
    ACD/KOC (pH 5.5): 128.04
    ACD/LogD (pH 7.4): 1.34
    ACD/BCF (pH 7.4): 6.17
    ACD/KOC (pH 7.4): 128.04
    Polar Surface Area: 9 Å2
    Polarizability: 13.4±0.5 10-24cm3
    Surface Tension: 28.2±5.0 dyne/cm
    Molar Volume: 118.3±5.0 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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  141.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -43.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.43  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1982
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13319 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.62E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.434E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -0.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3477
   Biowin2 (Non-Linear Model)     :   0.1208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9471  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4443
   Biowin6 (MITI Non-Linear Model):   0.4542
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0387
 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):  915 Pa (6.86 mm Hg)
  Log Koa (Koawin est  ): 2.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E-009 
       Octanol/air (Koa) model:  6.84E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.18E-007 
       Mackay model           :  2.62E-007 
       Octanol/air (Koa) model:  5.47E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.0676 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.746 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    56.968750 E-17 cm3/molecule-sec
      Half-Life =     0.020 Days (at 7E11 mol/cm3)
      Half-Life =     28.967 Min
   Fraction sorbed to airborne particulates (phi): 1.9E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.18
      Log Koc:  1.450 

 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 = 0.868 (BCF = 7.378)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  0.00962 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.135  hours
    Half-Life from Model Lake :      100.4  hours   (4.183 days)

 Removal In Wastewater Treatment:
    Total removal:              79.14  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.86  percent
    Total to Air:               78.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.562           0.365        1000       
   Water     83.3            360          1000       
   Soil      15.8            720          1000       
   Sediment  0.307           3.24e+003    0          
     Persistence Time: 75.1 hr

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