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Search term: MF = 'C_{25}H_{22}O'
ChemSpider 2D Image | 1,1',1''-{[(4-Methyl-4-penten-2-yn-1-yl)oxy]methanetriyl}tribenzene | C25H22O

1,1',1''-{[(4-Methyl-4-penten-2-yn-1-yl)oxy]methanetriyl}tribenzene

  • Molecular FormulaC25H22O
  • Average mass338.442 Da
  • Monoisotopic mass338.167053 Da
  • ChemSpider ID310356

More details:

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

1,1',1''-{[(4-Methyl-4-penten-2-in-1-yl)oxy]methantriyl}tribenzol [German] [ACD/IUPAC Name]
1,1',1''-{[(4-Methyl-4-penten-2-yn-1-yl)oxy]methanetriyl}tribenzene [ACD/IUPAC Name]
1,1',1''-{[(4-Méthyl-4-pentén-2-yn-1-yl)oxy]méthanetriyl}tribenzène [French] [ACD/IUPAC Name]
Benzene, 1,1',1''-[[(4-methyl-4-penten-2-yn-1-yl)oxy]methylidyne]tris- [ACD/Index Name]
1,1',1''-{[(4-methylpent-4-en-2-yn-1-yl)oxy]methanetriyl}tribenzene

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

NSC409432 [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: 450.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 226.5±21.1 °C
Index of Refraction: 1.589
Molar Refractivity: 106.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 9.03
ACD/LogD (pH 5.5): 7.05
ACD/BCF (pH 5.5): 134547.67
ACD/KOC (pH 5.5): 163240.23
ACD/LogD (pH 7.4): 7.05
ACD/BCF (pH 7.4): 134547.67
ACD/KOC (pH 7.4): 163240.23
Polar Surface Area: 9 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 316.4±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) =  6.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-008  (Modified Grain method)
    Subcooled liquid VP: 8.28E-007 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):  0.01277
       log Kow used: 6.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0035523 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.370E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.74  (KowWin est)
  Log Kaw used:  -5.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4394
   Biowin2 (Non-Linear Model)     :   0.1747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2965  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2109  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0402
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7329
 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):  0.00011 Pa (8.28E-007 mm Hg)
  Log Koa (Koawin est  ): 12.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0272 
       Octanol/air (Koa) model:  0.264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.495 
       Mackay model           :  0.685 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.4907 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.183 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.140500 E-17 cm3/molecule-sec
      Half-Life =     1.005 Days (at 7E11 mol/cm3)
      Half-Life =     24.116 Hrs
   Fraction sorbed to airborne particulates (phi): 0.59 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.346E+006
      Log Koc:  6.129 

 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 = 4.489 (BCF = 3.084e+004)
       log Kow used: 6.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8619  hours   (359.1 days)
    Half-Life from Model Lake : 9.418E+004  hours   (3924 days)

 Removal In Wastewater Treatment:
    Total removal:              93.69  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.91  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       0.031           2.15         1000       
   Water     2.32            900          1000       
   Soil      30.7            1.8e+003     1000       
   Sediment  67              8.1e+003     0          
     Persistence Time: 3.01e+003 hr

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