ChemSpider 2D Image | 3-methoxy-4-[(phenylthio)methyl]benzaldehyde | C15H14O2S

3-methoxy-4-[(phenylthio)methyl]benzaldehyde

  • Molecular FormulaC15H14O2S
  • Average mass258.336 Da
  • Monoisotopic mass258.071442 Da
  • ChemSpider ID3707065

More details:

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

3-Methoxy-4-[(phenylsulfanyl)methyl]benzaldehyd [German] [ACD/IUPAC Name]
3-Methoxy-4-[(phenylsulfanyl)methyl]benzaldehyde [ACD/IUPAC Name]
3-Méthoxy-4-[(phénylsulfanyl)méthyl]benzaldéhyde [French] [ACD/IUPAC Name]
3-methoxy-4-[(phenylthio)methyl]benzaldehyde
438532-51-5 [RN]
Benzaldehyde, 3-methoxy-4-[(phenylthio)methyl]- [ACD/Index Name]
3-Methoxy-4-((phenylthio)methyl)benzaldehyde
3-methoxy-4-(phenylsulfanylmethyl)benzaldehyde
3-methoxy-4-(phenylthiomethyl)benzaldehyde
3-Methoxy-4-phenylsulfanylmethyl-benzaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02388756 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 416.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.0±3.0 kJ/mol
    Flash Point: 205.6±14.0 °C
    Index of Refraction: 1.615
    Molar Refractivity: 75.4±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.22
    ACD/LogD (pH 5.5): 3.46
    ACD/BCF (pH 5.5): 252.10
    ACD/KOC (pH 5.5): 1822.42
    ACD/LogD (pH 7.4): 3.46
    ACD/BCF (pH 7.4): 252.10
    ACD/KOC (pH 7.4): 1822.42
    Polar Surface Area: 52 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 50.3±5.0 dyne/cm
    Molar Volume: 216.2±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-006  (Modified Grain method)
    Subcooled liquid VP: 2.51E-005 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):  6.704
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4247 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.242E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -7.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1692
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6145  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7537  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5607
   Biowin6 (MITI Non-Linear Model):   0.4975
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5045
 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):  0.00335 Pa (2.51E-005 mm Hg)
  Log Koa (Koawin est  ): 11.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000896 
       Octanol/air (Koa) model:  0.0405 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0314 
       Mackay model           :  0.0669 
       Octanol/air (Koa) model:  0.764 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.8521 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0491 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2988
      Log Koc:  3.475 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.457 (BCF = 286.3)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.032E+005  hours   (2.097E+004 days)
    Half-Life from Model Lake :  5.49E+006  hours   (2.287E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.013           5.05         1000       
   Water     11.2            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  3.33            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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