ChemSpider 2D Image | 2-(4-methoxy-1,4-cyclohexadienyl)-2-propanol | C10H16O2

2-(4-methoxy-1,4-cyclohexadienyl)-2-propanol

  • Molecular FormulaC10H16O2
  • Average mass168.233 Da
  • Monoisotopic mass168.115036 Da
  • ChemSpider ID4956559

More details:






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

1,4-Cyclohexadiene-1-methanol, 4-methoxy-α,α-dimethyl- [ACD/Index Name]
2-(4-Methoxy-1,4-cyclohexadien-1-yl)-2-propanol [ACD/IUPAC Name]
2-(4-Methoxy-1,4-cyclohexadien-1-yl)-2-propanol [German] [ACD/IUPAC Name]
2-(4-Méthoxy-1,4-cyclohexadién-1-yl)-2-propanol [French] [ACD/IUPAC Name]
2-(4-methoxy-1,4-cyclohexadienyl)-2-propanol
2-(4-methoxycyclohexa-1,4-dien-1-yl)propan-2-ol
262-864-7 [EINECS]
4-Methoxy-α,α-dimethyl-1,4-cyclohexadiene-1-methanol
61597-37-3 [RN]
[61597-37-3]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
e2 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 272.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 59.3±6.0 kJ/mol
Flash Point: 112.2±21.6 °C
Index of Refraction: 1.502
Molar Refractivity: 48.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.48
ACD/KOC (pH 5.5): 247.37
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.48
ACD/KOC (pH 7.4): 247.37
Polar Surface Area: 29 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 34.6±5.0 dyne/cm
Molar Volume: 165.9±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00433  (Modified Grain method)
    Subcooled liquid VP: 0.00588 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):  4053
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48948 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.72E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.365E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -4.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1362
   Biowin2 (Non-Linear Model)     :   0.0106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6066  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4418  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3338
   Biowin6 (MITI Non-Linear Model):   0.1899
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3812
 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):  0.784 Pa (0.00588 mm Hg)
  Log Koa (Koawin est  ): 6.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E-006 
       Octanol/air (Koa) model:  6.04E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000138 
       Mackay model           :  0.000306 
       Octanol/air (Koa) model:  4.83E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.7412 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.362495 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.199 Min
   Fraction sorbed to airborne particulates (phi): 0.000222 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.832 (BCF = 6.796)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  9.72E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      782.6  hours   (32.61 days)
    Half-Life from Model Lake :       8646  hours   (360.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0271          0.415        1000       
   Water     31.5            900          1000       
   Soil      68.3            1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 783 hr




                    

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