Found 29 results

Search term: MF = 'C_{32}H_{38}O_{3}'
ChemSpider 2D Image | 4-Methoxy-2,6-bis(2-methyl-2-propanyl)phenyl (1S,2R)-2-phenyl-1,2,3,4-tetrahydro-1-naphthalenecarboxylate | C32H38O3

4-Methoxy-2,6-bis(2-methyl-2-propanyl)phenyl (1S,2R)-2-phenyl-1,2,3,4-tetrahydro-1-naphthalenecarboxylate

  • Molecular FormulaC32H38O3
  • Average mass470.642 Da
  • Monoisotopic mass470.282104 Da
  • ChemSpider ID8703758

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,2R)-2-Phényl-1,2,3,4-tétrahydro-1-naphtalènecarboxylate de 4-méthoxy-2,6-bis(2-méthyl-2-propanyl)phényle [French] [ACD/IUPAC Name]
1-Naphthalenecarboxylic acid, 1,2,3,4-tetrahydro-2-phenyl-, 2,6-bis(1,1-dimethylethyl)-4-methoxyphenyl ester, (1S,2R)- [ACD/Index Name]
4-Methoxy-2,6-bis(2-methyl-2-propanyl)phenyl (1S,2R)-2-phenyl-1,2,3,4-tetrahydro-1-naphthalenecarboxylate [ACD/IUPAC Name]
4-Methoxy-2,6-bis(2-methyl-2-propanyl)phenyl-(1S,2R)-2-phenyl-1,2,3,4-tetrahydro-1-naphthalincarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 563.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 246.2±24.7 °C
Index of Refraction: 1.556
Molar Refractivity: 141.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 9.36
ACD/LogD (pH 5.5): 8.65
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1209555.63
ACD/LogD (pH 7.4): 8.65
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1209555.63
Polar Surface Area: 36 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 441.0±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) =  10.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-011  (Modified Grain method)
    Subcooled liquid VP: 4.23E-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):  2.252e-006
       log Kow used: 10.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2565e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.782E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.18  (KowWin est)
  Log Kaw used:  -5.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7538
   Biowin2 (Non-Linear Model)     :   0.9392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6144  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9672  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0239
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2756
 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):  5.64E-007 Pa (4.23E-009 mm Hg)
  Log Koa (Koawin est  ): 15.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.32 
       Octanol/air (Koa) model:  635 
   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 =  95.1918 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.348 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    :  2.792E+007
      Log Koc:  7.446 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.001E-001  L/mol-sec
  Kb Half-Life at pH 8:      80.146  days   
  Kb Half-Life at pH 7:       2.194  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 10.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8885  hours   (370.2 days)
    Half-Life from Model Lake : 9.711E+004  hours   (4046 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0102          2.7          1000       
   Water     0.729           4.32e+003    1000       
   Soil      41              8.64e+003    1000       
   Sediment  58.3            3.89e+004    0          
     Persistence Time: 1.11e+004 hr

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