ChemSpider 2D Image | N-(4-{[(4-Chlorobutanoyl)carbamothioyl]amino}-2-methoxyphenyl)pentanamide | C17H24ClN3O3S

N-(4-{[(4-Chlorobutanoyl)carbamothioyl]amino}-2-methoxyphenyl)pentanamide

  • Molecular FormulaC17H24ClN3O3S
  • Average mass385.909 Da
  • Monoisotopic mass385.122681 Da
  • ChemSpider ID2707717

More details:

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

N-(4-{[(4-Chlorbutanoyl)carbamothioyl]amino}-2-methoxyphenyl)pentanamid [German] [ACD/IUPAC Name]
N-(4-{[(4-Chlorobutanoyl)carbamothioyl]amino}-2-methoxyphenyl)pentanamide [ACD/IUPAC Name]
N-(4-{[(4-Chlorobutanoyl)carbamothioyl]amino}-2-méthoxyphényl)pentanamide [French] [ACD/IUPAC Name]
Pentanamide, N-[4-[[[(4-chloro-1-oxobutyl)amino]thioxomethyl]amino]-2-methoxyphenyl]- [ACD/Index Name]
637303-89-0 [RN]
AC1MRCOP
AGN-PC-0KUVMX
CHEMBL1511493
DVRBZDAFVQNEMD-UHFFFAOYSA-N
HMS2542P20
More...

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

AP-970/41682690 [DBID]
MLS000700764 [DBID]
SMR000230084 [DBID]
ZINC04661514 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.608
    Molar Refractivity: 105.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 2.29
    ACD/BCF (pH 5.5): 32.50
    ACD/KOC (pH 5.5): 420.47
    ACD/LogD (pH 7.4): 2.29
    ACD/BCF (pH 7.4): 31.98
    ACD/KOC (pH 7.4): 413.67
    Polar Surface Area: 112 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 303.8±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.23E-014  (Modified Grain method)
    Subcooled liquid VP: 3.87E-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):  12.42
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026322 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.774E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -11.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3232
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2508  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1528  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4622
   Biowin6 (MITI Non-Linear Model):   0.0913
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3114
 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):  5.16E-009 Pa (3.87E-011 mm Hg)
  Log Koa (Koawin est  ): 14.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  581 
       Octanol/air (Koa) model:  108 
   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 = 215.5972 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 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    :  721.2
      Log Koc:  2.858 

 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 = 1.535 (BCF = 34.28)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.608E+010  hours   (1.087E+009 days)
    Half-Life from Model Lake : 2.845E+011  hours   (1.185E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       0.0112          1.19         1000       
   Water     14.6            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.267           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement