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ChemSpider 2D Image | N-{[5-(Butyrylamino)-2-chlorophenyl]carbamothioyl}-4-(2-methyl-2-propanyl)benzamide | C22H26ClN3O2S

N-{[5-(Butyrylamino)-2-chlorophenyl]carbamothioyl}-4-(2-methyl-2-propanyl)benzamide

  • Molecular FormulaC22H26ClN3O2S
  • Average mass431.979 Da
  • Monoisotopic mass431.143433 Da
  • ChemSpider ID3705220

More details:

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

Benzamide, N-[[[2-chloro-5-[(1-oxobutyl)amino]phenyl]amino]thioxomethyl]-4-(1,1-dimethylethyl)- [ACD/Index Name]
N-{[5-(Butyrylamino)-2-chlorophenyl]carbamothioyl}-4-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N-{[5-(Butyrylamino)-2-chlorophényl]carbamothioyl}-4-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
N-{[5-(Butyrylamino)-2-chlorphenyl]carbamothioyl}-4-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
4-tert-butyl-N-({[5-(butyrylamino)-2-chlorophenyl]amino}carbonothioyl)benzamide
N-[3-({[(4-TERT-BUTYLPHENYL)FORMAMIDO]METHANETHIOYL}AMINO)-4-CHLOROPHENYL]BUTANAMIDE

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: 1.636
Molar Refractivity: 123.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2449.07
ACD/KOC (pH 5.5): 9275.93
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2322.81
ACD/KOC (pH 7.4): 8797.69
Polar Surface Area: 102 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 343.4±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) =  6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.2E-015  (Modified Grain method)
    Subcooled liquid VP: 4.24E-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):  0.01167
       log Kow used: 6.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00010557 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.020E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (KowWin est)
  Log Kaw used:  -10.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8060
   Biowin2 (Non-Linear Model)     :   0.7703
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6632  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5220  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0387
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5384
 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):  5.65E-010 Pa (4.24E-012 mm Hg)
  Log Koa (Koawin est  ): 16.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.31E+003 
       Octanol/air (Koa) model:  2.26E+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 =  93.9015 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.367 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    :  9204
      Log Koc:  3.964 

 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 = 4.006 (BCF = 1.015e+004)
       log Kow used: 6.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.558E+009  hours   (1.483E+008 days)
    Half-Life from Model Lake : 3.882E+010  hours   (1.617E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.80  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       0.011           2.73         1000       
   Water     1.36            4.32e+003    1000       
   Soil      48.4            8.64e+003    1000       
   Sediment  50.2            3.89e+004    0          
     Persistence Time: 9.74e+003 hr

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