ChemSpider 2D Image | 1-[4-(1-Azepanylsulfonyl)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea | C23H31N3O4S2

1-[4-(1-Azepanylsulfonyl)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea

  • Molecular FormulaC23H31N3O4S2
  • Average mass477.640 Da
  • Monoisotopic mass477.175598 Da
  • ChemSpider ID12806179

More details:

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

1-[4-(1-Azepanylsulfonyl)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thioharnstoff [German] [ACD/IUPAC Name]
1-[4-(1-Azepanylsulfonyl)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea [ACD/IUPAC Name]
1-[4-(1-Azépanylsulfonyl)phényl]-3-[2-(3,4-diméthoxyphényl)éthyl]thiourée [French] [ACD/IUPAC Name]
Thiourea, N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[4-[(hexahydro-1H-azepin-1-yl)sulfonyl]phenyl]- [ACD/Index Name]
1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
1-[4-(Azepane-1-sulfonyl)-phenyl]-3-[2-(3,4-dimethoxy-phenyl)-ethyl]-thiourea
MFCD06114324
N-[4-(1-azepanylsulfonyl)phenyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]thiourea

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

Density: 1.3±0.1 g/cm3
Boiling Point: 620.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 329.2±34.3 °C
Index of Refraction: 1.610
Molar Refractivity: 130.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 256.04
ACD/KOC (pH 5.5): 1842.75
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 256.01
ACD/KOC (pH 7.4): 1842.59
Polar Surface Area: 120 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 377.5±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.44E-014  (Modified Grain method)
    Subcooled liquid VP: 3.94E-011 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):  2.796
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0032211 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.122E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -11.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0488
   Biowin2 (Non-Linear Model)     :   0.9819
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8983  (months      )
   Biowin4 (Primary Survey Model) :   3.4498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0213
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0188
 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):  5.25E-009 Pa (3.94E-011 mm Hg)
  Log Koa (Koawin est  ): 15.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  571 
       Octanol/air (Koa) model:  2.39E+003 
   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 = 158.8535 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.808 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    :  2.477E+004
      Log Koc:  4.394 

 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 = 2.509 (BCF = 323.1)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.449E+010  hours   (1.437E+009 days)
    Half-Life from Model Lake : 3.763E+011  hours   (1.568E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.00596         1.62         1000       
   Water     8.9             1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.03            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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