ChemSpider 2D Image | N-{[2-(4-Methyl-1-piperidinyl)phenyl]carbamothioyl}-2-thiophenecarboxamide | C18H21N3OS2

N-{[2-(4-Methyl-1-piperidinyl)phenyl]carbamothioyl}-2-thiophenecarboxamide

  • Molecular FormulaC18H21N3OS2
  • Average mass359.509 Da
  • Monoisotopic mass359.112610 Da
  • ChemSpider ID2226834

More details:

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

2-Thiophenecarboxamide, N-[[[2-(4-methyl-1-piperidinyl)phenyl]amino]thioxomethyl]- [ACD/Index Name]
N-{[2-(4-Methyl-1-piperidinyl)phenyl]carbamothioyl}-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-{[2-(4-Methyl-1-piperidinyl)phenyl]carbamothioyl}-2-thiophenecarboxamide [ACD/IUPAC Name]
N-{[2-(4-Méthyl-1-pipéridinyl)phényl]carbamothioyl}-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
1-[2-(4-METHYLPIPERIDIN-1-YL)PHENYL]-3-(THIOPHENE-2-CARBONYL)THIOUREA
N-({[2-(4-methyl-1-piperidinyl)phenyl]amino}carbonothioyl)-2-thiophenecarboxamide

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

MLS000580165 [DBID]
SMR000199696 [DBID]
ZINC04998953 [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: 1.666
Molar Refractivity: 104.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 13.79
ACD/KOC (pH 5.5): 94.92
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 103.33
ACD/KOC (pH 7.4): 711.45
Polar Surface Area: 105 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 61.2±3.0 dyne/cm
Molar Volume: 280.4±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-011  (Modified Grain method)
    Subcooled liquid VP: 1.94E-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):  0.1798
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017505 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.61E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.894E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -10.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7914
   Biowin2 (Non-Linear Model)     :   0.7433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0415  (months      )
   Biowin4 (Primary Survey Model) :   3.4519  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0397
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5627
 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):  2.59E-007 Pa (1.94E-009 mm Hg)
  Log Koa (Koawin est  ): 15.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.6 
       Octanol/air (Koa) model:  1.61E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.7965 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 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    :  3035
      Log Koc:  3.482 

 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 = 3.339 (BCF = 2183)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.61E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.679E+009  hours   (6.998E+007 days)
    Half-Life from Model Lake : 1.832E+010  hours   (7.634E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       0.00153         1.1          1000       
   Water     5.27            1.44e+003    1000       
   Soil      67.3            2.88e+003    1000       
   Sediment  27.4            1.3e+004     0          
     Persistence Time: 3.7e+003 hr

Click to predict properties on the Chemicalize site


Advertisement