ChemSpider 2D Image | N-{[4-(1-Azepanylsulfonyl)phenyl]carbamothioyl}-2-phenoxyacetamide | C21H25N3O4S2

N-{[4-(1-Azepanylsulfonyl)phenyl]carbamothioyl}-2-phenoxyacetamide

  • Molecular FormulaC21H25N3O4S2
  • Average mass447.571 Da
  • Monoisotopic mass447.128632 Da
  • ChemSpider ID875681

More details:

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

Acetamide, N-[[[4-[(hexahydro-1H-azepin-1-yl)sulfonyl]phenyl]amino]thioxomethyl]-2-phenoxy- [ACD/Index Name]
N-{[4-(1-Azepanylsulfonyl)phenyl]carbamothioyl}-2-phenoxyacetamid [German] [ACD/IUPAC Name]
N-{[4-(1-Azepanylsulfonyl)phenyl]carbamothioyl}-2-phenoxyacetamide [ACD/IUPAC Name]
N-{[4-(1-Azépanylsulfonyl)phényl]carbamothioyl}-2-phénoxyacétamide [French] [ACD/IUPAC Name]
1-[4-(Azepane-1-sulfonyl)-phenyl]-3-(2-phenoxy-acetyl)-thiourea
1-[4-(AZEPANE-1-SULFONYL)PHENYL]-3-(2-PHENOXYACETYL)THIOUREA
642953-16-0 [RN]
AC1LK90W
AGN-PC-0JZDUP
AKOS000495504
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41572942 [DBID]
ZINC00675629 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.637
    Molar Refractivity: 120.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.08
    ACD/LogD (pH 5.5): 3.11
    ACD/BCF (pH 5.5): 135.18
    ACD/KOC (pH 5.5): 1166.28
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 126.15
    ACD/KOC (pH 7.4): 1088.37
    Polar Surface Area: 128 Å2
    Polarizability: 47.6±0.5 10-24cm3
    Surface Tension: 62.9±3.0 dyne/cm
    Molar Volume: 334.3±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-015  (Modified Grain method)
    Subcooled liquid VP: 3.65E-012 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):  0.3964
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.042356 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.666E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -12.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2148
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0656  (months      )
   Biowin4 (Primary Survey Model) :   3.6949  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0708
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4564
 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):  4.87E-010 Pa (3.65E-012 mm Hg)
  Log Koa (Koawin est  ): 16.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.16E+003 
       Octanol/air (Koa) model:  2.12E+004 
   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 =  67.4174 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.904 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    :  6690
      Log Koc:  3.825 

 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 = 2.537 (BCF = 344.5)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.765E+011  hours   (1.152E+010 days)
    Half-Life from Model Lake : 3.016E+012  hours   (1.257E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.00902         3.81         1000       
   Water     8.64            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.2             1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


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