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Search term: 107133-34-6 (Found by approved synonym)
ChemSpider 2D Image | WP 46 | C29H40O5

WP 46

  • Molecular FormulaC29H40O5
  • Average mass468.625 Da
  • Monoisotopic mass468.287567 Da
  • ChemSpider ID17206639

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

107133-34-6 [RN]
4-(Décyloxy)benzoate de 4-{[(2S,3S)-3-propyl-2-oxiranyl]méthoxy}phényle [French] [ACD/IUPAC Name]
4-[(S,S)-2,3-Epoxyhexyloxy]phenyl 4-(decyloxy)benzoate
4-{[(2S,3S)-3-Propyl-2-oxiranyl]methoxy}phenyl 4-(decyloxy)benzoate [ACD/IUPAC Name]
4-{[(2S,3S)-3-Propyl-2-oxiranyl]methoxy}phenyl-4-(decyloxy)benzoat [German] [ACD/IUPAC Name]
Benzoic acid, 4-(decyloxy)-, 4-[[(2S,3S)-3-propyloxiranyl]methoxy]phenyl ester [ACD/Index Name]
MFCD19707056
WP 46
4-((S,S)-2,3-EPOXYHEXYLOXY)PHENYL 4-(DECYLOXY)BENZOATE
4-[(S,S)-2,3-Epoxyhexyloxy]phenyl4-(decyloxy)benzoate

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

328537_ALDRICH [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: 588.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 247.7±26.0 °C
Index of Refraction: 1.524
Molar Refractivity: 135.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 10.01
ACD/LogD (pH 5.5): 9.04
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1974772.00
ACD/LogD (pH 7.4): 9.04
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1974772.00
Polar Surface Area: 57 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 443.8±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) =  8.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-011  (Modified Grain method)
    Subcooled liquid VP: 4.33E-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):  5.492e-005
       log Kow used: 8.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9982e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.301E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.57  (KowWin est)
  Log Kaw used:  -6.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7235
   Biowin2 (Non-Linear Model)     :   0.9659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4772  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8141  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7381
   Biowin6 (MITI Non-Linear Model):   0.4690
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2572
 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):  5.77E-007 Pa (4.33E-009 mm Hg)
  Log Koa (Koawin est  ): 15.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.2 
       Octanol/air (Koa) model:  764 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.6741 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.925 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.349E+005
      Log Koc:  5.638 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.951E-002  L/mol-sec
  Kb Half-Life at pH 8:     203.040  days   
  Kb Half-Life at pH 7:       5.559  years  

  Total Ka (acid-catalyzed) at 25 deg C :  3.049E-003  L/mol-sec
  Ka Half-Life at pH 7:      72.031  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.164 (BCF = 14.6)
       log Kow used: 8.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.341E+005  hours   (1.809E+004 days)
    Half-Life from Model Lake : 4.735E+006  hours   (1.973E+005 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       0.0462          3.85         1000       
   Water     1.85            900          1000       
   Soil      30.2            1.8e+003     1000       
   Sediment  67.9            8.1e+003     0          
     Persistence Time: 3.24e+003 hr

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