ChemSpider 2D Image | N-{[4-(Diethylamino)phenyl]carbamothioyl}cyclobutanecarboxamide | C16H23N3OS

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

  • Molecular FormulaC16H23N3OS
  • Average mass305.438 Da
  • Monoisotopic mass305.156189 Da
  • ChemSpider ID1031892

More details:

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

Cyclobutanecarboxamide, N-[[[4-(diethylamino)phenyl]amino]thioxomethyl]- [ACD/Index Name]
N-{[4-(Diethylamino)phenyl]carbamothioyl}cyclobutancarboxamid [German] [ACD/IUPAC Name]
N-{[4-(Diethylamino)phenyl]carbamothioyl}cyclobutanecarboxamide [ACD/IUPAC Name]
N-{[4-(Diéthylamino)phényl]carbamothioyl}cyclobutanecarboxamide [French] [ACD/IUPAC Name]
1-Cyclobutanecarbonyl-3-(4-diethylamino-phenyl)-thiourea
3-CYCLOBUTANECARBONYL-1-[4-(DIETHYLAMINO)PHENYL]THIOUREA
791791-91-8 [RN]
MFCD05655463
MLJQRFJOPRGMKO-UHFFFAOYSA-N
N-({[4-(diethylamino)phenyl]amino}carbonothioyl)cyclobutanecarboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42607777 [DBID]
ZINC01003840 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.648
    Molar Refractivity: 91.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 0.80
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.41
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 24.80
    ACD/KOC (pH 7.4): 306.89
    Polar Surface Area: 76 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 62.6±3.0 dyne/cm
    Molar Volume: 250.9±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-009  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  4.241
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30321 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.16E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.649E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -9.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8172
   Biowin2 (Non-Linear Model)     :   0.8619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1610  (months      )
   Biowin4 (Primary Survey Model) :   3.5299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1760
   Biowin6 (MITI Non-Linear Model):   0.0323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1840
 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):  1.65E-005 Pa (1.24E-007 mm Hg)
  Log Koa (Koawin est  ): 13.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.181 
       Octanol/air (Koa) model:  7.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.868 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.7280 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1189
      Log Koc:  3.075 

 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 = 2.392 (BCF = 246.9)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  8.16E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.254E+008  hours   (5.225E+006 days)
    Half-Life from Model Lake : 1.368E+009  hours   (5.7E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.000394        1.13         1000       
   Water     8.53            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.68            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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