ChemSpider 2D Image | (Tripropoxymethyl)benzene | C16H26O3

(Tripropoxymethyl)benzene

  • Molecular FormulaC16H26O3
  • Average mass266.376 Da
  • Monoisotopic mass266.188202 Da
  • ChemSpider ID214676

More details:

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

(Tripropoxymethyl)benzene [ACD/IUPAC Name]
(Tripropoxyméthyl)benzène [French] [ACD/IUPAC Name]
(Tripropoxymethyl)benzol [German] [ACD/IUPAC Name]
Benzene, (tripropoxymethyl)- [ACD/Index Name]
6946-85-6 [RN]
845-05-6 [RN]
Orthobenzoic acid, tripropyl ester

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

NCIOpen2_002253 [DBID]
NSC57371 [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: 309.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 120.4±21.9 °C
Index of Refraction: 1.478
Molar Refractivity: 77.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.89
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6228.96
ACD/KOC (pH 5.5): 18098.15
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6228.96
ACD/KOC (pH 7.4): 18098.15
Polar Surface Area: 28 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 274.2±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000131  (Modified Grain method)
    Subcooled liquid VP: 0.000486 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):  0.5761
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63819 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.970E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -4.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4772
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3944  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2856  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3305
   Biowin6 (MITI Non-Linear Model):   0.1358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6116
 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):  0.0648 Pa (0.000486 mm Hg)
  Log Koa (Koawin est  ): 10.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.63E-005 
       Octanol/air (Koa) model:  0.00447 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00167 
       Mackay model           :  0.00369 
       Octanol/air (Koa) model:  0.263 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.6280 E-12 cm3/molecule-sec
      Half-Life =     0.300 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00268 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.71
      Log Koc:  1.769 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.377 (BCF = 2382)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3649  hours   (152 days)
    Half-Life from Model Lake : 3.994E+004  hours   (1664 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       0.165           7.2          1000       
   Water     8.8             900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  37.1            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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