ChemSpider 2D Image | 2-Methoxy-5-(4-morpholinylcarbothioyl)phenol | C12H15NO3S

2-Methoxy-5-(4-morpholinylcarbothioyl)phenol

  • Molecular FormulaC12H15NO3S
  • Average mass253.317 Da
  • Monoisotopic mass253.077271 Da
  • ChemSpider ID538844

More details:

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

(3-Hydroxy-4-methoxyphenyl)(4-morpholinyl)methanethione [ACD/IUPAC Name]
(3-Hydroxy-4-méthoxyphényl)(4-morpholinyl)méthanethione [French] [ACD/IUPAC Name]
(3-Hydroxy-4-methoxyphenyl)(4-morpholinyl)methanthion [German] [ACD/IUPAC Name]
(3-Hydroxy-4-methoxy-phenyl)-morpholin-4-yl-methanethione
2-Methoxy-5-(4-morpholinylcarbothioyl)phenol
Methanethione, (3-hydroxy-4-methoxyphenyl)-4-morpholinyl- [ACD/Index Name]
(3-hydroxy-4-methoxyphenyl)(morpholin-4-yl)methanethione
23015-41-0 [RN]
2-methoxy-5-(4-morpholinylcarbonothioyl)phenol
2-methoxy-5-(morpholin-4-ylcarbonothioyl)phenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1715/0073127 [DBID]
BAS 00606925 [DBID]
ZINC00049415 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 413.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 203.8±31.5 °C
Index of Refraction: 1.623
Molar Refractivity: 69.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.42
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 3.03
ACD/KOC (pH 5.5): 76.85
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 2.96
ACD/KOC (pH 7.4): 75.29
Polar Surface Area: 74 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 195.9±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-007  (Modified Grain method)
    Subcooled liquid VP: 6.19E-006 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):  1.76e+004
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.369e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.458E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -11.487  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7375
   Biowin2 (Non-Linear Model)     :   0.8618
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5748  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7948  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4500
   Biowin6 (MITI Non-Linear Model):   0.2949
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5762
 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):  0.000825 Pa (6.19E-006 mm Hg)
  Log Koa (Koawin est  ): 12.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00363 
       Octanol/air (Koa) model:  1.54 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.116 
       Mackay model           :  0.225 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.3012 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.171 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.69
      Log Koc:  1.738 

 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 = 0.308 (BCF = 2.033)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  7.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.169E+010  hours   (4.872E+008 days)
    Half-Life from Model Lake : 1.275E+011  hours   (5.315E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.12e-006       1.25         1000       
   Water     36.3            900          1000       
   Soil      63.6            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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