ChemSpider 2D Image | N-(4-{[(5-Methyl-2-thienyl)methyl]amino}phenyl)butanamide | C16H20N2OS

N-(4-{[(5-Methyl-2-thienyl)methyl]amino}phenyl)butanamide

  • Molecular FormulaC16H20N2OS
  • Average mass288.408 Da
  • Monoisotopic mass288.129639 Da
  • ChemSpider ID4992543

More details:

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

Butanamide, N-[4-[[(5-methyl-2-thienyl)methyl]amino]phenyl]- [ACD/Index Name]
N-(4-{[(5-Methyl-2-thienyl)methyl]amino}phenyl)butanamid [German] [ACD/IUPAC Name]
N-(4-{[(5-Methyl-2-thienyl)methyl]amino}phenyl)butanamide [ACD/IUPAC Name]
N-(4-{[(5-Méthyl-2-thiényl)méthyl]amino}phényl)butanamide [French] [ACD/IUPAC Name]
878714-66-0 [RN]
AC1O5ZE4
AGN-PC-0LUAJD
AN-465/43369542
BJVGUPWGSMOYHH-UHFFFAOYSA-N
CHEMBL1602889
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 12420459 [DBID]
ZINC04935170 [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: 490.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.7±3.0 kJ/mol
    Flash Point: 250.4±27.3 °C
    Index of Refraction: 1.641
    Molar Refractivity: 87.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 3.42
    ACD/BCF (pH 5.5): 229.54
    ACD/KOC (pH 5.5): 1652.81
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 255.26
    ACD/KOC (pH 7.4): 1838.02
    Polar Surface Area: 69 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 50.1±3.0 dyne/cm
    Molar Volume: 241.4±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-009  (Modified Grain method)
    Subcooled liquid VP: 2.21E-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):  15.07
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2933 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.914E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -10.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6413
   Biowin2 (Non-Linear Model)     :   0.5682
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2978  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0426
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9889
 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):  2.95E-005 Pa (2.21E-007 mm Hg)
  Log Koa (Koawin est  ): 14.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  45.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.786 
       Mackay model           :  0.891 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.1193 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.838 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.128E+004
      Log Koc:  4.052 

 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 = 1.985 (BCF = 96.69)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.437E+009  hours   (1.015E+008 days)
    Half-Life from Model Lake : 2.659E+010  hours   (1.108E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       1.88e-005       3.88         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.822           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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