ChemSpider 2D Image | N-(3-{[(2,2-Dimethylpropanoyl)carbamothioyl]amino}phenyl)butanamide | C16H23N3O2S

N-(3-{[(2,2-Dimethylpropanoyl)carbamothioyl]amino}phenyl)butanamide

  • Molecular FormulaC16H23N3O2S
  • Average mass321.438 Da
  • Monoisotopic mass321.151093 Da
  • ChemSpider ID20700349

More details:

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

Butanamide, N-[3-[[[(2,2-dimethyl-1-oxopropyl)amino]thioxomethyl]amino]phenyl]- [ACD/Index Name]
N-(3-{[(2,2-Dimethylpropanoyl)carbamothioyl]amino}phenyl)butanamid [German] [ACD/IUPAC Name]
N-(3-{[(2,2-Dimethylpropanoyl)carbamothioyl]amino}phenyl)butanamide [ACD/IUPAC Name]
N-(3-{[(2,2-Diméthylpropanoyl)carbamothioyl]amino}phényl)butanamide [French] [ACD/IUPAC Name]
900754-71-4 [RN]
AGN-PC-01BD43
AKOS000504929
AN-329/43448470
ARONIS015068
MCULE-6228141509
More...

    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: 1.613
    Molar Refractivity: 93.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 2.14
    ACD/BCF (pH 5.5): 24.84
    ACD/KOC (pH 5.5): 346.91
    ACD/LogD (pH 7.4): 2.13
    ACD/BCF (pH 7.4): 24.65
    ACD/KOC (pH 7.4): 344.34
    Polar Surface Area: 102 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 268.5±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-011  (Modified Grain method)
    Subcooled liquid VP: 2.03E-009 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):  24.2
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36511 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.027E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -10.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0410
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1141  (months      )
   Biowin4 (Primary Survey Model) :   3.8468  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3367
   Biowin6 (MITI Non-Linear Model):   0.0928
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8498
 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):  2.71E-007 Pa (2.03E-009 mm Hg)
  Log Koa (Koawin est  ): 13.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.1 
       Octanol/air (Koa) model:  2.98 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.7627 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  360.8
      Log Koc:  2.557 

 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 = 1.625 (BCF = 42.22)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.975E+008  hours   (2.073E+007 days)
    Half-Life from Model Lake : 5.427E+009  hours   (2.261E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.00599         1.21         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.302           1.3e+004     0          
     Persistence Time: 2.39e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement