ChemSpider 2D Image | 4-(2-Methyl-2-propanyl)benzyl 4-(3,4-dihydro-1(2H)-quinolinylsulfonyl)benzoate | C27H29NO4S

4-(2-Methyl-2-propanyl)benzyl 4-(3,4-dihydro-1(2H)-quinolinylsulfonyl)benzoate

  • Molecular FormulaC27H29NO4S
  • Average mass463.589 Da
  • Monoisotopic mass463.181732 Da
  • ChemSpider ID3750043

More details:

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

4-(2-Methyl-2-propanyl)benzyl 4-(3,4-dihydro-1(2H)-quinolinylsulfonyl)benzoate [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)benzyl-4-(3,4-dihydro-1(2H)-chinolinylsulfonyl)benzoat [German] [ACD/IUPAC Name]
4-(3,4-Dihydro-1(2H)-quinoléinylsulfonyl)benzoate de 4-(2-méthyl-2-propanyl)benzyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(3,4-dihydro-1(2H)-quinolinyl)sulfonyl]-, [4-(1,1-dimethylethyl)phenyl]methyl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 607.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 321.1±34.3 °C
Index of Refraction: 1.602
Molar Refractivity: 130.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.59
ACD/LogD (pH 5.5): 6.38
ACD/BCF (pH 5.5): 41423.94
ACD/KOC (pH 5.5): 70244.37
ACD/LogD (pH 7.4): 6.38
ACD/BCF (pH 7.4): 41423.94
ACD/KOC (pH 7.4): 70244.37
Polar Surface Area: 72 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 379.9±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) =  8.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-012  (Modified Grain method)
    Subcooled liquid VP: 3.11E-010 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):  0.0001457
       log Kow used: 8.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00022372 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.898E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.11  (KowWin est)
  Log Kaw used:  -6.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5718
   Biowin2 (Non-Linear Model)     :   0.3450
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0279  (months      )
   Biowin4 (Primary Survey Model) :   3.1859  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2278
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0793
 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):  4.15E-008 Pa (3.11E-010 mm Hg)
  Log Koa (Koawin est  ): 14.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  72.3 
       Octanol/air (Koa) model:  187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.3166 E-12 cm3/molecule-sec
      Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.534 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.907E+005
      Log Koc:  5.839 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.930E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.738  days   
  Kb Half-Life at pH 7:      27.377  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.293 (BCF = 1963)
       log Kow used: 8.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.045E+005  hours   (1.269E+004 days)
    Half-Life from Model Lake : 3.322E+006  hours   (1.384E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0482          7.07         1000       
   Water     1.34            1.44e+003    1000       
   Soil      33.1            2.88e+003    1000       
   Sediment  65.5            1.3e+004     0          
     Persistence Time: 5.01e+003 hr

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