ChemSpider 2D Image | 4-[(1E)-3,3-Dimethyl-1,4-pentadien-1-yl]phenol | C13H16O

4-[(1E)-3,3-Dimethyl-1,4-pentadien-1-yl]phenol

  • Molecular FormulaC13H16O
  • Average mass188.266 Da
  • Monoisotopic mass188.120117 Da
  • ChemSpider ID4581123

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(1E)-3,3-Dimethyl-1,4-pentadien-1-yl]phenol [German] [ACD/IUPAC Name]
4-[(1E)-3,3-Dimethyl-1,4-pentadien-1-yl]phenol [ACD/IUPAC Name]
4-[(1E)-3,3-Diméthyl-1,4-pentadién-1-yl]phénol [French] [ACD/IUPAC Name]
Phenol, 4-[(1E)-3,3-dimethyl-1,4-pentadien-1-yl]- [ACD/Index Name]
1-(9,9-dimethyl-7(E),10-pentadienyl)phenol
471295-16-6 [RN]
Corylifolin
PHENOL, 4-[(1E)-3,3-DIMETHYL-1,4-PENTADIENYL]-

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

NSC705532 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 293.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 132.1±8.4 °C
Index of Refraction: 1.569
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 480.14
ACD/KOC (pH 5.5): 2890.18
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 479.20
ACD/KOC (pH 7.4): 2884.52
Polar Surface Area: 20 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 190.0±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000626  (Modified Grain method)
    Subcooled liquid VP: 0.00156 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):  25.09
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92.439 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.181E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -4.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5898
   Biowin2 (Non-Linear Model)     :   0.3824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6274  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4624  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3485
   Biowin6 (MITI Non-Linear Model):   0.2042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3259
 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):  0.208 Pa (0.00156 mm Hg)
  Log Koa (Koawin est  ): 8.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E-005 
       Octanol/air (Koa) model:  0.0002 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000521 
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  0.0157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.5074 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 122.1074 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.121 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.051 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.225000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    22.452 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    12.090 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000837 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.251E+004
      Log Koc:  4.097 

 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 = 2.799 (BCF = 629.6)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      773.9  hours   (32.24 days)
    Half-Life from Model Lake :       8557  hours   (356.5 days)

 Removal In Wastewater Treatment:
    Total removal:              58.13  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.57  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0793          2.04         1000       
   Water     15              900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  12.3            8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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