ChemSpider 2D Image | SM9625000 | C14H22O

SM9625000

  • Molecular FormulaC14H22O
  • Average mass206.324 Da
  • Monoisotopic mass206.167068 Da
  • ChemSpider ID8483

More details:

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

140-66-9 [RN]
200-662-2 [EINECS]
205-426-2 [EINECS]
4-(1,1,3,3-Tetramethylbutyl)phenol
4-(2,4,4-Trimethyl-2-pentanyl)phenol [ACD/IUPAC Name]
4-(2,4,4-Trimethyl-2-pentanyl)phenol [German] [ACD/IUPAC Name]
4-(2,4,4-Triméthyl-2-pentanyl)phénol [French] [ACD/IUPAC Name]
4-(2,4,4-trimethylpentan-2-yl)phenol
4-(tert-octyl)phenol
4-tert-octyl phenol
More...

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

513992 [DBID]
IOY9FVU3J3 [DBID]
290823_ALDRICH [DBID]
442858_SUPELCO [DBID]
AI3-10011 [DBID]
AI3-16052 [DBID]
BRN 0513992 [DBID]
BRN 1099454 [DBID]
C10452 [DBID]
C105260 [DBID]
More...

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 282.3±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.2±3.0 kJ/mol
    Flash Point: 148.3±8.2 °C
    Index of Refraction: 1.501
    Molar Refractivity: 65.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.93
    ACD/LogD (pH 5.5): 4.68
    ACD/BCF (pH 5.5): 2129.10
    ACD/KOC (pH 5.5): 8393.00
    ACD/LogD (pH 7.4): 4.68
    ACD/BCF (pH 7.4): 2125.39
    ACD/KOC (pH 7.4): 8378.36
    Polar Surface Area: 20 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 32.0±3.0 dyne/cm
    Molar Volume: 220.6±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000518  (Modified Grain method)
    MP  (exp database):  84.5 deg C
    BP  (exp database):  158 @ 15 mm Hg deg C
    VP  (exp database):  4.78E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00185 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.821
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.633 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-006  atm-m3/mole
   Group Method:   6.89E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.917E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -3.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3973
   Biowin2 (Non-Linear Model)     :   0.0788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3753  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2829  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3821
   Biowin6 (MITI Non-Linear Model):   0.2428
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5052
 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):  0.247 Pa (0.00185 mm Hg)
  Log Koa (Koawin est  ): 9.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-005 
       Octanol/air (Koa) model:  0.000254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000439 
       Mackay model           :  0.000972 
       Octanol/air (Koa) model:  0.0199 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.3710 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.029 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000706 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.546E+004
      Log Koc:  4.189 

 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 = 3.362 (BCF = 2303)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      123.5  hours   (5.147 days)
    Half-Life from Model Lake :       1468  hours   (61.17 days)

 Removal In Wastewater Treatment:
    Total removal:              84.81  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.04  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.168           6.06         1000       
   Water     9.07            900          1000       
   Soil      53.3            1.8e+003     1000       
   Sediment  37.5            8.1e+003     0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


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