ChemSpider 2D Image | N-{[4-(4-Morpholinylsulfonyl)phenyl]carbamothioyl}cyclobutanecarboxamide | C16H21N3O4S2

N-{[4-(4-Morpholinylsulfonyl)phenyl]carbamothioyl}cyclobutanecarboxamide

  • Molecular FormulaC16H21N3O4S2
  • Average mass383.486 Da
  • Monoisotopic mass383.097351 Da
  • ChemSpider ID1404795

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

Cyclobutanecarboxamide, N-[[[4-(4-morpholinylsulfonyl)phenyl]amino]thioxomethyl]- [ACD/Index Name]
N-{[4-(4-Morpholinylsulfonyl)phenyl]carbamothioyl}cyclobutancarboxamid [German] [ACD/IUPAC Name]
N-{[4-(4-Morpholinylsulfonyl)phenyl]carbamothioyl}cyclobutanecarboxamide [ACD/IUPAC Name]
N-{[4-(4-Morpholinylsulfonyl)phényl]carbamothioyl}cyclobutanecarboxamide [French] [ACD/IUPAC Name]
1-Cyclobutanecarbonyl-3-[4-(morpholine-4-sulfonyl)-phenyl]-thiourea
3-CYCLOBUTANECARBONYL-1-[4-(MORPHOLINE-4-SULFONYL)PHENYL]THIOUREA
791791-83-8 [RN]
AC1LX1XH
AGN-PC-0K95Z4
AKOS000497980
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42607743 [DBID]
ZINC02136364 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.657
    Molar Refractivity: 97.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.54
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 4.11
    ACD/KOC (pH 5.5): 95.77
    ACD/LogD (pH 7.4): 1.11
    ACD/BCF (pH 7.4): 4.09
    ACD/KOC (pH 7.4): 95.17
    Polar Surface Area: 128 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 72.2±3.0 dyne/cm
    Molar Volume: 266.3±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-013  (Modified Grain method)
    Subcooled liquid VP: 2.2E-010 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):  193.4
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.54E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.001E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -13.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6379
   Biowin2 (Non-Linear Model)     :   0.3814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2346  (months      )
   Biowin4 (Primary Survey Model) :   3.6956  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0094
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7393
 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):  2.93E-008 Pa (2.2E-010 mm Hg)
  Log Koa (Koawin est  ): 15.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  102 
       Octanol/air (Koa) model:  264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.9601 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.381 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  76.55
      Log Koc:  1.884 

 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 = 0.473 (BCF = 2.975)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.54E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.521E+012  hours   (6.336E+010 days)
    Half-Life from Model Lake : 1.659E+013  hours   (6.912E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       4.69e-005       2.76         1000       
   Water     34.2            1.44e+003    1000       
   Soil      65.7            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.5e+003 hr

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