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Found 1 result

Search term: HXVTYMWVMVKVTF (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 2690 | C13H18O2

2690

  • Molecular FormulaC13H18O2
  • Average mass206.281 Da
  • Monoisotopic mass206.130676 Da
  • ChemSpider ID526437

More details:






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

[4-(2-Méthyl-2-propanyl)phényl]acétate de méthyle [French] [ACD/IUPAC Name]
222-602-4 [EINECS]
2690
3549-23-3 [RN]
4-tert-Butylphenylacetic acid methyl ester
4-Tert-butylphenylaceticacidmethylester
Acetic acid, (p-tert-butylphenyl)-, methyl ester
Benzeneacetic acid, 4-(1,1-dimethylethyl)-, methyl ester [ACD/Index Name]
Methyl (4-tert-butylphenyl)acetate
Methyl [4-(2-methyl-2-propanyl)phenyl]acetate [ACD/IUPAC Name]
More...

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

8A4H5QO9OJ [DBID]
CCRIS 4693 [DBID]
FEMA No. 2690 [DBID]
UNII:8A4H5QO9OJ [DBID]
UNII-8A4H5QO9OJ [DBID]
W269018_ALDRICH [DBID]
ZINC00157118 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 268.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 98.7±17.1 °C
Index of Refraction: 1.492
Molar Refractivity: 60.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 491.85
ACD/KOC (pH 5.5): 2940.47
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 491.85
ACD/KOC (pH 7.4): 2940.47
Polar Surface Area: 26 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 208.9±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0065  (Modified Grain method)
    Subcooled liquid VP: 0.00992 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):  15.88
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.731 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.111E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -2.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6943
   Biowin2 (Non-Linear Model)     :   0.9532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5965  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4886
   Biowin6 (MITI Non-Linear Model):   0.4624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1481
 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):  1.32 Pa (0.00992 mm Hg)
  Log Koa (Koawin est  ): 6.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E-006 
       Octanol/air (Koa) model:  1.61E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.19E-005 
       Mackay model           :  0.000181 
       Octanol/air (Koa) model:  0.000129 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4394 E-12 cm3/molecule-sec
      Half-Life =     1.966 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.597 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  999.6
      Log Koc:  3.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.145E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.401  days   
  Kb Half-Life at pH 7:       1.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.373 (BCF = 235.8)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       24.5  hours   (1.021 days)
    Half-Life from Model Lake :      387.8  hours   (16.16 days)

 Removal In Wastewater Treatment:
    Total removal:              30.75  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    29.07  percent
    Total to Air:                1.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.43            47.2         1000       
   Water     15.1            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  3.47            8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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