ChemSpider 2D Image | 2,5-Dimethylphenyl acetate | C10H12O2

2,5-Dimethylphenyl acetate

  • Molecular FormulaC10H12O2
  • Average mass164.201 Da
  • Monoisotopic mass164.083725 Da
  • ChemSpider ID63329

More details:

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

2,5-Dimethylphenyl acetate [ACD/IUPAC Name]
2,5-Dimethylphenyl-acetat [German] [ACD/IUPAC Name]
212-893-6 [EINECS]
877-48-5 [RN]
Acétate de 2,5-diméthylphényle [French] [ACD/IUPAC Name]
Acetic acid 2,5-dimethyl-phenyl ester
Phenol, 2,5-dimethyl-, 1-acetate
Phenol, 2,5-dimethyl-, acetate [ACD/Index Name]
"(2,5-DIMETHYLPHENYL)ACETATE"
"2,5-DIMETHYLPHENYL ACETATE"
More...

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

NSC5305 [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: 224.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 88.8±7.7 °C
Index of Refraction: 1.504
Molar Refractivity: 47.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.62
ACD/KOC (pH 5.5): 569.32
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.62
ACD/KOC (pH 7.4): 569.32
Polar Surface Area: 26 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 159.6±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0542  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  <-20 deg C
    BP  (exp database):  237 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  333.8
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  281.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.89E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.508E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -2.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9529
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8268  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7027  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6754
   Biowin6 (MITI Non-Linear Model):   0.7731
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1015
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.89 Pa (0.0517 mm Hg)
  Log Koa (Koawin est  ): 5.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.35E-007 
       Octanol/air (Koa) model:  3.64E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.57E-005 
       Mackay model           :  3.48E-005 
       Octanol/air (Koa) model:  2.91E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7496 E-12 cm3/molecule-sec
      Half-Life =     1.585 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.016 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.53E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  194.1
      Log Koc:  2.288 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.099E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.301  days   
  Kb Half-Life at pH 7:      73.010  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.367 (BCF = 23.28)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  7.89E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.82  hours
    Half-Life from Model Lake :      225.4  hours   (9.394 days)

 Removal In Wastewater Treatment:
    Total removal:               7.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.53  percent
    Total to Air:                3.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.44            38           1000       
   Water     23.7            360          1000       
   Soil      72.7            720          1000       
   Sediment  0.223           3.24e+003    0          
     Persistence Time: 423 hr

Click to predict properties on the Chemicalize site


Advertisement