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Search term: MF = 'C_{18}H_{26}N_{4}OS'
ChemSpider 2D Image | N-[3-(Diethylamino)propyl]-2-[(4-methylphenyl)amino]-1,3-thiazole-4-carboxamide | C18H26N4OS

N-[3-(Diethylamino)propyl]-2-[(4-methylphenyl)amino]-1,3-thiazole-4-carboxamide

  • Molecular FormulaC18H26N4OS
  • Average mass346.490 Da
  • Monoisotopic mass346.182739 Da
  • ChemSpider ID2412201

More details:

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

4-Thiazolecarboxamide, N-[3-(diethylamino)propyl]-2-[(4-methylphenyl)amino]- [ACD/Index Name]
N-[3-(Diethylamino)propyl]-2-[(4-methylphenyl)amino]-1,3-thiazol-4-carboxamid [German] [ACD/IUPAC Name]
N-[3-(Diethylamino)propyl]-2-[(4-methylphenyl)amino]-1,3-thiazole-4-carboxamide [ACD/IUPAC Name]
N-[3-(Diéthylamino)propyl]-2-[(4-méthylphényl)amino]-1,3-thiazole-4-carboxamide [French] [ACD/IUPAC Name]
2-p-Tolylamino-thiazole-4-carboxylic acid (3-diethylamino-propyl)-amide

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

BAS 11101623 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.593
Molar Refractivity: 102.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): -0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.69
Polar Surface Area: 86 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 301.1±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.25E-011  (Modified Grain method)
    Subcooled liquid VP: 1.11E-008 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):  0.748
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  360.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.638E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -16.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4084
   Biowin2 (Non-Linear Model)     :   0.0588
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9147  (months      )
   Biowin4 (Primary Survey Model) :   3.0884  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1041
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9626
 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):  1.48E-006 Pa (1.11E-008 mm Hg)
  Log Koa (Koawin est  ): 20.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03 
       Octanol/air (Koa) model:  2.13E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 286.7722 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.854 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.123E+004
      Log Koc:  4.327 

 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 = 2.852 (BCF = 711)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.477E+014  hours   (3.949E+013 days)
    Half-Life from Model Lake : 1.034E+016  hours   (4.308E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       5.78e-010       0.895        1000       
   Water     7.42            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  9.44            1.3e+004     0          
     Persistence Time: 3.16e+003 hr

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