ChemSpider 2D Image | 1-[2-(Benzylsulfanyl)-5-isopropoxy-4-methoxyphenyl]-2-hexyn-1-yl acetate | C25H30O4S

1-[2-(Benzylsulfanyl)-5-isopropoxy-4-methoxyphenyl]-2-hexyn-1-yl acetate

  • Molecular FormulaC25H30O4S
  • Average mass426.568 Da
  • Monoisotopic mass426.186493 Da
  • ChemSpider ID9548599

More details:

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

1-[2-(Benzylsulfanyl)-5-isopropoxy-4-methoxyphenyl]-2-hexin-1-yl-acetat [German] [ACD/IUPAC Name]
1-[2-(Benzylsulfanyl)-5-isopropoxy-4-methoxyphenyl]-2-hexyn-1-yl acetate [ACD/IUPAC Name]
Acétate de 1-[2-(benzylsulfanyl)-5-isopropoxy-4-méthoxyphényl]-2-hexyn-1-yle [French] [ACD/IUPAC Name]
Benzenemethanol, 4-methoxy-5-(1-methylethoxy)-α-1-pentyn-1-yl-2-[(phenylmethyl)thio]-, acetate [ACD/Index 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: 550.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 266.0±18.1 °C
Index of Refraction: 1.571
Molar Refractivity: 123.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.60
ACD/LogD (pH 5.5): 6.09
ACD/BCF (pH 5.5): 25147.71
ACD/KOC (pH 5.5): 49143.04
ACD/LogD (pH 7.4): 6.09
ACD/BCF (pH 7.4): 25147.71
ACD/KOC (pH 7.4): 49143.04
Polar Surface Area: 70 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 48.0±5.0 dyne/cm
Molar Volume: 374.2±5.0 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) =  6.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-010  (Modified Grain method)
    Subcooled liquid VP: 2.84E-008 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):  0.00474
       log Kow used: 6.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00034343 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.422E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.61  (KowWin est)
  Log Kaw used:  -8.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1106
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3025  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6204  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2196
   Biowin6 (MITI Non-Linear Model):   0.0540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4282
 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):  3.79E-006 Pa (2.84E-008 mm Hg)
  Log Koa (Koawin est  ): 15.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.792 
       Octanol/air (Koa) model:  462 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.0507 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.079E+005
      Log Koc:  5.706 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.163E-002  L/mol-sec
  Kb Half-Life at pH 8:     130.161  days   
  Kb Half-Life at pH 7:       3.564  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.390 (BCF = 2.452e+004)
       log Kow used: 6.61 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.286E+007  hours   (9.525E+005 days)
    Half-Life from Model Lake : 2.494E+008  hours   (1.039E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.57  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.79  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       0.00584         1.27         1000       
   Water     2.19            900          1000       
   Soil      39              1.8e+003     1000       
   Sediment  58.8            8.1e+003     0          
     Persistence Time: 3.53e+003 hr

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