ChemSpider 2D Image | 1-[3-(Dimethylamino)phenyl]-3-(3-methyl-1,1-dioxidotetrahydro-3-thiophenyl)urea | C14H21N3O3S

1-[3-(Dimethylamino)phenyl]-3-(3-methyl-1,1-dioxidotetrahydro-3-thiophenyl)urea

  • Molecular FormulaC14H21N3O3S
  • Average mass311.400 Da
  • Monoisotopic mass311.130371 Da
  • ChemSpider ID2180051

More details:

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

1-[3-(Dimethylamino)phenyl]-3-(3-methyl-1,1-dioxidotetrahydro-3-thiophenyl)harnstoff [German] [ACD/IUPAC Name]
1-[3-(Dimethylamino)phenyl]-3-(3-methyl-1,1-dioxidotetrahydro-3-thiophenyl)urea [ACD/IUPAC Name]
1-[3-(Dimethylamino)phenyl]-3-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
1-[3-(Diméthylamino)phényl]-3-(3-méthyl-1,1-dioxydotétrahydro-3-thiophényl)urée [French] [ACD/IUPAC Name]
Urea, N-[3-(dimethylamino)phenyl]-N'-(tetrahydro-3-methyl-1,1-dioxido-3-thienyl)- [ACD/Index Name]
1-(3-(dimethylamino)phenyl)-3-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
1-[3-(dimethylamino)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
507257-30-9 [RN]
N-[3-(dimethylamino)phenyl]-N'-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)urea

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

BAS 05438126 [DBID]
EU-0046732 [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: 512.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±3.0 kJ/mol
    Flash Point: 263.8±30.1 °C
    Index of Refraction: 1.595
    Molar Refractivity: 81.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.99
    ACD/LogD (pH 5.5): 1.10
    ACD/BCF (pH 5.5): 3.83
    ACD/KOC (pH 5.5): 85.54
    ACD/LogD (pH 7.4): 1.19
    ACD/BCF (pH 7.4): 4.76
    ACD/KOC (pH 7.4): 106.20
    Polar Surface Area: 87 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 55.2±5.0 dyne/cm
    Molar Volume: 241.0±5.0 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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-009  (Modified Grain method)
    Subcooled liquid VP: 1.97E-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):  2866
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3420.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.14E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.389E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -13.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2101
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0441  (months      )
   Biowin4 (Primary Survey Model) :   2.9570  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1382
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5535
 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):  2.63E-005 Pa (1.97E-007 mm Hg)
  Log Koa (Koawin est  ): 14.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  44.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.805 
       Mackay model           :  0.901 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.0710 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.853 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  512.8
      Log Koc:  2.710 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.683E+012  hours   (7.011E+010 days)
    Half-Life from Model Lake : 1.836E+013  hours   (7.649E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.7e-008        1.19         1000       
   Water     46.4            1.44e+003    1000       
   Soil      53.5            2.88e+003    1000       
   Sediment  0.0943          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

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