ChemSpider 2D Image | 1,1',1''-(3-Propoxy-1,1,1-butanetriyl)tribenzene | C25H28O

1,1',1''-(3-Propoxy-1,1,1-butanetriyl)tribenzene

  • Molecular FormulaC25H28O
  • Average mass344.489 Da
  • Monoisotopic mass344.214020 Da
  • ChemSpider ID280308

More details:

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

1,1',1''-(3-Propoxy-1,1,1-butanetriyl)tribenzene [ACD/IUPAC Name]
1,1',1''-(3-Propoxy-1,1,1-butanetriyl)tribenzène [French] [ACD/IUPAC Name]
1,1',1''-(3-Propoxy-1,1,1-butantriyl)tribenzol [German] [ACD/IUPAC Name]
Benzene, 1,1',1''-(3-propoxybutylidyne)tris- [ACD/Index Name]

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

NSC245084 [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: 468.9±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 264.0±16.1 °C
Index of Refraction: 1.557
Molar Refractivity: 109.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.59
ACD/LogD (pH 5.5): 6.85
ACD/BCF (pH 5.5): 95004.07
ACD/KOC (pH 5.5): 127246.74
ACD/LogD (pH 7.4): 6.85
ACD/BCF (pH 7.4): 95004.07
ACD/KOC (pH 7.4): 127246.74
Polar Surface Area: 9 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 338.6±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) =  6.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.65E-008  (Modified Grain method)
    Subcooled liquid VP: 1.58E-006 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):  0.00783
       log Kow used: 6.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011059 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.429E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.95  (KowWin est)
  Log Kaw used:  -4.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4365
   Biowin2 (Non-Linear Model)     :   0.1627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2831  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2022  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0220
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7793
 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):  0.000211 Pa (1.58E-006 mm Hg)
  Log Koa (Koawin est  ): 11.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0142 
       Octanol/air (Koa) model:  0.0286 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.34 
       Mackay model           :  0.533 
       Octanol/air (Koa) model:  0.696 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.4675 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.252 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.436 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.41E+006
      Log Koc:  6.149 

 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 = 4.648 (BCF = 4.447e+004)
       log Kow used: 6.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        583  hours   (24.29 days)
    Half-Life from Model Lake :       6516  hours   (271.5 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  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       0.0834          6.5          1000       
   Water     2.14            900          1000       
   Soil      30.4            1.8e+003     1000       
   Sediment  67.4            8.1e+003     0          
     Persistence Time: 3.09e+003 hr

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