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Search term: MF = 'C_{12}H_{16}N_{2}O_{2}S'
ChemSpider 2D Image | N-(3-Methoxyphenyl)-4-morpholinecarbothioamide | C12H16N2O2S

N-(3-Methoxyphenyl)-4-morpholinecarbothioamide

  • Molecular FormulaC12H16N2O2S
  • Average mass252.333 Da
  • Monoisotopic mass252.093246 Da
  • ChemSpider ID610030

More details:

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

300706-28-9 [RN]
4-Morpholinecarbothioamide, N-(3-methoxyphenyl)- [ACD/Index Name]
N-(3-Methoxyphenyl)-4-morpholincarbothioamid [German] [ACD/IUPAC Name]
N-(3-Methoxyphenyl)-4-morpholinecarbothioamide [ACD/IUPAC Name]
N-(3-Méthoxyphényl)-4-morpholinecarbothioamide [French] [ACD/IUPAC Name]
N4-(3-methoxyphenyl)morpholine-4-carbothioamide
[(3-methoxyphenyl)amino]morpholin-4-ylmethane-1-thione
Morpholine-4-carbothioic acid (3-methoxy-phenyl)-amide
N-(3-methoxyphenyl)morpholine-4-carbothioamide

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

Maybridge1_003646 [DBID]
ZINC00079387 [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: 375.7±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.3±3.0 kJ/mol
    Flash Point: 181.0±30.7 °C
    Index of Refraction: 1.636
    Molar Refractivity: 71.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.76
    ACD/LogD (pH 5.5): 1.22
    ACD/BCF (pH 5.5): 4.94
    ACD/KOC (pH 5.5): 109.14
    ACD/LogD (pH 7.4): 1.22
    ACD/BCF (pH 7.4): 4.94
    ACD/KOC (pH 7.4): 109.14
    Polar Surface Area: 66 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 60.3±3.0 dyne/cm
    Molar Volume: 199.0±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77E-006  (Modified Grain method)
    Subcooled liquid VP: 5.5E-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):  1.735e+004
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.128E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -8.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6221
   Biowin2 (Non-Linear Model)     :   0.7182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5205  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7565  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3970
   Biowin6 (MITI Non-Linear Model):   0.2295
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7524
 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):  0.00733 Pa (5.5E-005 mm Hg)
  Log Koa (Koawin est  ): 9.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000409 
       Octanol/air (Koa) model:  0.000738 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0146 
       Mackay model           :  0.0317 
       Octanol/air (Koa) model:  0.0557 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 341.6486 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.541 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0231 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.319 (BCF = 2.083)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.471E+006  hours   (2.279E+005 days)
    Half-Life from Model Lake : 5.968E+007  hours   (2.487E+006 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       0.00201         0.751        1000       
   Water     36.4            900          1000       
   Soil      63.5            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

    Click to predict properties on the Chemicalize site


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