ChemSpider 2D Image | MFCD01697798 | C13H16O5

MFCD01697798

  • Molecular FormulaC13H16O5
  • Average mass252.263 Da
  • Monoisotopic mass252.099777 Da
  • ChemSpider ID86386

More details:

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

1,2-Propanediol, 3-phenoxy-, diacetate [ACD/Index Name]
2-(ACETYLOXY)-1-(PHENOXYMETHYL)ETHYL ACETATE
230-661-2 [EINECS]
3-Phenoxy-1,2-propandiyl-diacetat [German] [ACD/IUPAC Name]
3-Phenoxy-1,2-propanediyl diacetate [ACD/IUPAC Name]
3-Phenoxypropane-1,2-diyl diacetate
7250-71-7 [RN]
Diacétate de 3-phénoxy-1,2-propanediyle [French] [ACD/IUPAC Name]
MFCD01697798
(2-acetyloxy-3-phenoxypropyl) acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-07927 [DBID]
BRN 1981828 [DBID]
NSC 30150 [DBID]
NSC30150 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 360.1±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.6±3.0 kJ/mol
    Flash Point: 158.1±23.8 °C
    Index of Refraction: 1.496
    Molar Refractivity: 64.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.53
    ACD/LogD (pH 5.5): 1.89
    ACD/BCF (pH 5.5): 16.01
    ACD/KOC (pH 5.5): 253.41
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 16.01
    ACD/KOC (pH 7.4): 253.41
    Polar Surface Area: 62 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 39.1±3.0 dyne/cm
    Molar Volume: 219.8±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00159  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  397.1
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  343.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-009  atm-m3/mole
   Group Method:   1.90E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.329E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -6.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.946
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2358
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8860  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0237  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9344
   Biowin6 (MITI Non-Linear Model):   0.9457
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8258
 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):  0.212 Pa (0.00159 mm Hg)
  Log Koa (Koawin est  ): 8.946
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-005 
       Octanol/air (Koa) model:  0.000217 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000511 
       Mackay model           :  0.00113 
       Octanol/air (Koa) model:  0.017 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.1303 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.654 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000821 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.61
      Log Koc:  1.922 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.540E-001  L/mol-sec
  Kb Half-Life at pH 8:      22.659  days   
  Kb Half-Life at pH 7:     226.589  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.889 (BCF = 7.747)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.894E+005  hours   (2.039E+004 days)
    Half-Life from Model Lake : 5.339E+006  hours   (2.225E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0345          7.31         1000       
   Water     22.6            360          1000       
   Soil      77.3            720          1000       
   Sediment  0.0851          3.24e+003    0          
     Persistence Time: 694 hr

    Click to predict properties on the Chemicalize site


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