ChemSpider 2D Image | 2,4,4-Trimethylpentyl 2'-(methoxymethoxy)-1,1':4',1''-terphenyl-4-carboxylate | C29H34O4

2,4,4-Trimethylpentyl 2'-(methoxymethoxy)-1,1':4',1''-terphenyl-4-carboxylate

  • Molecular FormulaC29H34O4
  • Average mass446.578 Da
  • Monoisotopic mass446.245697 Da
  • ChemSpider ID9972314

More details:

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

[1,1':4',1''-Terphenyl]-4-carboxylic acid, 2'-(methoxymethoxy)-, 2,4,4-trimethylpentyl ester [ACD/Index Name]
2'-(Méthoxyméthoxy)-1,1':4',1''-terphényl-4-carboxylate de 2,4,4-triméthylpentyle [French] [ACD/IUPAC Name]
2,4,4-Trimethylpentyl 2'-(methoxymethoxy)-1,1':4',1''-terphenyl-4-carboxylate [ACD/IUPAC Name]
2,4,4-Trimethylpentyl-2'-(methoxymethoxy)-1,1':4',1''-terphenyl-4-carboxylat [German] [ACD/IUPAC Name]
2'-Methoxymethoxy-[1,1'
2'-Methoxymethoxy-[1,1';4',1'']terphenyl-4-carboxylic acid 2,4,4-trimethyl-pentyl ester
4',1'']terphenyl-4-carboxylic acid 2,4,4-trimethyl-pentyl ester

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

Density: 1.1±0.1 g/cm3
Boiling Point: 553.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 234.0±30.2 °C
Index of Refraction: 1.543
Molar Refractivity: 132.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.59
ACD/LogD (pH 5.5): 7.25
ACD/BCF (pH 5.5): 190629.03
ACD/KOC (pH 5.5): 209476.38
ACD/LogD (pH 7.4): 7.25
ACD/BCF (pH 7.4): 190629.03
ACD/KOC (pH 7.4): 209476.38
Polar Surface Area: 45 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 420.7±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) =  8.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-011  (Modified Grain method)
    Subcooled liquid VP: 2.3E-009 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):  9.93e-005
       log Kow used: 8.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4116e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-009  atm-m3/mole
   Group Method:   5.87E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.699E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.43  (KowWin est)
  Log Kaw used:  -7.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4378
   Biowin2 (Non-Linear Model)     :   0.4113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0956  (months      )
   Biowin4 (Primary Survey Model) :   3.3512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1898
   Biowin6 (MITI Non-Linear Model):   0.0272
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8183
 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):  3.07E-007 Pa (2.3E-009 mm Hg)
  Log Koa (Koawin est  ): 15.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78 
       Octanol/air (Koa) model:  1.57E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.2740 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.036 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.153E+005
      Log Koc:  5.789 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.961E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.120  years  
  Kb Half-Life at pH 7:      11.199  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.853 (BCF = 713.2)
       log Kow used: 8.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2110  hours   (87.92 days)
    Half-Life from Model Lake : 2.319E+004  hours   (966.5 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0435          6.07         1000       
   Water     1.34            1.44e+003    1000       
   Soil      32.7            2.88e+003    1000       
   Sediment  65.9            1.3e+004     0          
     Persistence Time: 4.98e+003 hr

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