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Search term: HHRACYLRBOUBKM (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (+)-4-tert-butylphenyl glycidyl ether | C13H18O2

(+)-4-tert-butylphenyl glycidyl ether

  • Molecular FormulaC13H18O2
  • Average mass206.281 Da
  • Monoisotopic mass206.130676 Da
  • ChemSpider ID627866

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(+)-4-tert-butylphenyl glycidyl ether
(2S)-2-[(4-tert-butylphenoxy)methyl]oxirane
(2S)-2-{[4-(2-Methyl-2-propanyl)phenoxy]methyl}oxiran [German] [ACD/IUPAC Name]
(2S)-2-{[4-(2-Methyl-2-propanyl)phenoxy]methyl}oxirane [ACD/IUPAC Name]
(2S)-2-{[4-(2-Méthyl-2-propanyl)phénoxy]méthyl}oxirane [French] [ACD/IUPAC Name]
250778-94-0 [RN]
Oxirane, 2-[[4-(1,1-dimethylethyl)phenoxy]methyl]-, (2S)- [ACD/Index Name]
4-TERT-BUTYLPHENYL GLYCIDYL ETHER, (+)-

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

NK233DJ6YF [DBID]
UNII:NK233DJ6YF [DBID]
ZINC00119553 [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: 295.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.4±3.0 kJ/mol
Flash Point: 101.7±0.0 °C
Index of Refraction: 1.512
Molar Refractivity: 60.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 162.55
ACD/KOC (pH 5.5): 1331.15
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 162.55
ACD/KOC (pH 7.4): 1331.15
Polar Surface Area: 22 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 200.4±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00401  (Modified Grain method)
    Subcooled liquid VP: 0.00819 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):  39.81
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.354 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-006  atm-m3/mole
   Group Method:   3.70E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.734E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -4.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2500
   Biowin2 (Non-Linear Model)     :   0.0560
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4644  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4641  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4784
   Biowin6 (MITI Non-Linear Model):   0.3231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2524
 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):  1.09 Pa (0.00819 mm Hg)
  Log Koa (Koawin est  ): 7.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E-006 
       Octanol/air (Koa) model:  1.12E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.92E-005 
       Mackay model           :  0.00022 
       Octanol/air (Koa) model:  0.000893 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.8055 E-12 cm3/molecule-sec
      Half-Life =     0.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.797 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  293.2
      Log Koc:  2.467 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  8.791E-004  L/mol-sec
  Ka Half-Life at pH 7:     249.834  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.013 (BCF = 103)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      473.9  hours   (19.75 days)
    Half-Life from Model Lake :       5290  hours   (220.4 days)

 Removal In Wastewater Treatment:
    Total removal:              13.58  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.30  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.308           7.59         1000       
   Water     17.9            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  1.36            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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