ChemSpider 2D Image | 3-(4-Methoxyphenyl)thiomorpholine | C11H15NOS

3-(4-Methoxyphenyl)thiomorpholine

  • Molecular FormulaC11H15NOS
  • Average mass209.308 Da
  • Monoisotopic mass209.087433 Da
  • ChemSpider ID2914213

More details:

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

3-(4-Methoxyphenyl)thiomorpholin [German] [ACD/IUPAC Name]
3-(4-Methoxyphenyl)thiomorpholine [ACD/IUPAC Name]
3-(4-Methoxy-phenyl)-thiomorpholine
3-(4-Méthoxyphényl)thiomorpholine [French] [ACD/IUPAC Name]
887344-27-6 [RN]
Thiomorpholine, 3-(4-methoxyphenyl)- [ACD/Index Name]
[887344-27-6] [RN]
208190-04-9 [RN]
3- -thiomorpholine
3-(4-methoxyphenyl) thiomorpholine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03002060 [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 346.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.0±3.0 kJ/mol
    Flash Point: 163.2±27.9 °C
    Index of Refraction: 1.556
    Molar Refractivity: 61.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.77
    ACD/LogD (pH 5.5): -0.90
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.74
    ACD/BCF (pH 7.4): 1.17
    ACD/KOC (pH 7.4): 19.27
    Polar Surface Area: 47 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 40.1±3.0 dyne/cm
    Molar Volume: 190.2±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.93E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000586 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):  7696
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3457.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.554E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -7.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9336
   Biowin2 (Non-Linear Model)     :   0.9675
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7029  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4007
   Biowin6 (MITI Non-Linear Model):   0.2676
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4031
 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):  0.0781 Pa (0.000586 mm Hg)
  Log Koa (Koawin est  ): 9.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.84E-005 
       Octanol/air (Koa) model:  0.00124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00138 
       Mackay model           :  0.00306 
       Octanol/air (Koa) model:  0.0902 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.2042 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.903 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00222 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2511
      Log Koc:  3.400 

 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 = 0.846 (BCF = 7.016)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.708E+006  hours   (7.116E+004 days)
    Half-Life from Model Lake : 1.863E+007  hours   (7.763E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.00454         1.81         1000       
   Water     23.2            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  0.0905          8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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