ChemSpider 2D Image | Pmc-S-methylisothiourea | C16H24N2O3S2

Pmc-S-methylisothiourea

  • Molecular FormulaC16H24N2O3S2
  • Average mass356.503 Da
  • Monoisotopic mass356.122833 Da
  • ChemSpider ID2508851

More details:

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

185674-98-0 [RN]
Carbamimidothioic acid, N'-[(3,4-dihydro-2,2,5,7,8-pentamethyl-2H-1-benzopyran-6-yl)sulfonyl]-, methyl ester [ACD/Index Name]
Methyl N'-[(2,2,5,7,8-pentamethyl-3,4-dihydro-2H-chromen-6-yl)sulfonyl]carbamimidothioate [ACD/IUPAC Name]
Methyl-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydro-2H-chromen-6-yl)sulfonyl]carbamimidothioat [German] [ACD/IUPAC Name]
N'-[(2,2,5,7,8-Pentaméthyl-3,4-dihydro-2H-chromén-6-yl)sulfonyl]carbamimidothioate de méthyle [French] [ACD/IUPAC Name]
Pmc-S-methylisothiourea
methyl N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidothioate
Methyl N-[(3,4-dihydro-2,2,5,7,8-pentamethyl-2H-1-benzopyran-6-yl)sulfonyl]-carbamimidothioic acid
N-[(3,4-Dihydro-2,2,5,7,8-pentamethyl-2H-1-benzopyran-6-yl)sulfonyl]carbamimidothioic acid methyl ester; [(3,4-Dihydro-2,2,5,7,8-pentamethyl-2H-1-benzopyran-6-yl)sulfonyl]carbamimidothioic acid methyl ester
PMC-MIT

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

ZINC04899882 [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: 527.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.2±3.0 kJ/mol
    Flash Point: 273.0±32.9 °C
    Index of Refraction: 1.601
    Molar Refractivity: 94.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.40
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 556.67
    ACD/KOC (pH 5.5): 3212.93
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 556.67
    ACD/KOC (pH 7.4): 3212.93
    Polar Surface Area: 115 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 43.5±7.0 dyne/cm
    Molar Volume: 276.1±7.0 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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-009  (Modified Grain method)
    Subcooled liquid VP: 1.89E-007 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):  42.02
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  495.64 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.271E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -7.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0465
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1906  (months      )
   Biowin4 (Primary Survey Model) :   3.1702  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2374
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4729
 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):  2.52E-005 Pa (1.89E-007 mm Hg)
  Log Koa (Koawin est  ): 9.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  0.000966 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.811 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  0.0717 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 386.4830 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.926 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   228.133743 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.234 Min
   Fraction sorbed to airborne particulates (phi): 0.858 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5497
      Log Koc:  3.740 

 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 = 1.220 (BCF = 16.59)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.758E+005  hours   (2.399E+004 days)
    Half-Life from Model Lake : 6.281E+006  hours   (2.617E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       0.00349         0.102        1000       
   Water     20.5            1.44e+003    1000       
   Soil      79.3            2.88e+003    1000       
   Sediment  0.173           1.3e+004     0          
     Persistence Time: 1.37e+003 hr

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