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Search term: MF = 'C_{10}H_{14}OS'
ChemSpider 2D Image | 1-(Isopropylsulfanyl)-4-methoxybenzene | C10H14OS

1-(Isopropylsulfanyl)-4-methoxybenzene

  • Molecular FormulaC10H14OS
  • Average mass182.283 Da
  • Monoisotopic mass182.076538 Da
  • ChemSpider ID10288972

More details:

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

1-(Isopropylsulfanyl)-4-methoxybenzene [ACD/IUPAC Name]
1-(Isopropylsulfanyl)-4-méthoxybenzène [French] [ACD/IUPAC Name]
1-(Isopropylsulfanyl)-4-methoxybenzol [German] [ACD/IUPAC Name]
1-Methoxy-4-[(1-methylethyl)thio]benzene
7205-61-0 [RN]
Benzene, 1-methoxy-4-[(1-methylethyl)thio]- [ACD/Index Name]
[NO NAME]
1-methoxy-4-(propan-2-ylsulfanyl)benzene
1-Methoxy-4-[(propan-2-yl)sulfanyl]benzene
4-Methoxyphenyl 2-propyl sulfide
More...

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

Density: 1.0±0.0 g/cm3
Boiling Point: 265.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 48.3±0.0 kJ/mol
Flash Point: 114.3±0.0 °C
Index of Refraction: 1.536
Molar Refractivity: 55.0±0.0 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 395.65
ACD/KOC (pH 5.5): 2516.29
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 395.65
ACD/KOC (pH 7.4): 2516.29
Polar Surface Area: 35 Å2
Polarizability: 21.8±0.0 10-24cm3
Surface Tension: 36.3±0.0 dyne/cm
Molar Volume: 176.4±0.0 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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0233  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  46.72
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.351 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.196E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -3.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7927
   Biowin2 (Non-Linear Model)     :   0.9351
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7382  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6619  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3485
   Biowin6 (MITI Non-Linear Model):   0.2739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2278
 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):  3.05 Pa (0.0229 mm Hg)
  Log Koa (Koawin est  ): 6.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E-007 
       Octanol/air (Koa) model:  1.39E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.55E-005 
       Mackay model           :  7.86E-005 
       Octanol/air (Koa) model:  0.000111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.5030 E-12 cm3/molecule-sec
      Half-Life =     0.363 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.350 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.7E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1051
      Log Koc:  3.022 

 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 = 2.059 (BCF = 114.6)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      49.58  hours   (2.066 days)
    Half-Life from Model Lake :        654  hours   (27.25 days)

 Removal In Wastewater Treatment:
    Total removal:              15.70  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.72  percent
    Total to Air:                0.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.387           8.7          1000       
   Water     16.9            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  1.48            8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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