ChemSpider 2D Image | 2392 | C12H16O2

2392

  • Molecular FormulaC12H16O2
  • Average mass192.254 Da
  • Monoisotopic mass192.115036 Da
  • ChemSpider ID8673

More details:






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

151-05-3 [RN]
205-781-3 [EINECS]
2392
2-Methyl-1-phenyl-2-propanyl acetate [ACD/IUPAC Name]
2-Methyl-1-phenyl-2-propanyl-acetat [German] [ACD/IUPAC Name]
2-Methyl-1-phenylpropan-2-yl acetate
2-Methyl-1-phenylpropan-2-ylacetat
Acétate de 2-méthyl-1-phényl-2-propanyle [French] [ACD/IUPAC Name]
Benzeneethanol, α,α-dimethyl-, acetate
Benzeneethanol, α,α-dimethyl-, acetate [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6Y9488RL8H [DBID]
AI3-24339 [DBID]
BRN 1941670 [DBID]
FEMA No. 2392 [DBID]
NSC 46123 [DBID]
NSC46123 [DBID]
UNII:6Y9488RL8H [DBID]
UNII-6Y9488RL8H [DBID]
W239208_ALDRICH [DBID]
ZINC00410076 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 258.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 101.8±17.1 °C
Index of Refraction: 1.496
Molar Refractivity: 56.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 196.13
ACD/KOC (pH 5.5): 1522.68
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 196.13
ACD/KOC (pH 7.4): 1522.68
Polar Surface Area: 26 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 191.8±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0223  (Modified Grain method)
    Subcooled liquid VP: 0.0238 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):  54.93
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.774 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-005  atm-m3/mole
   Group Method:   7.05E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.027E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -2.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8290
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6496  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5822  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5381
   Biowin6 (MITI Non-Linear Model):   0.5878
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0542
 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):  3.17 Pa (0.0238 mm Hg)
  Log Koa (Koawin est  ): 6.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-007 
       Octanol/air (Koa) model:  5E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.41E-005 
       Mackay model           :  7.56E-005 
       Octanol/air (Koa) model:  4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3706 E-12 cm3/molecule-sec
      Half-Life =     1.679 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.148 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.49E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  586.1
      Log Koc:  2.768 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.610E-002  L/mol-sec
  Kb Half-Life at pH 8:     174.013  days   
  Kb Half-Life at pH 7:       4.764  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.951 (BCF = 89.37)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      116.6  hours   (4.857 days)
    Half-Life from Model Lake :       1388  hours   (57.83 days)

 Removal In Wastewater Treatment:
    Total removal:              12.07  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.54  percent
    Total to Air:                0.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.17            40.3         1000       
   Water     17.7            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  1.11            8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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