ChemSpider 2D Image | {4-Amino-2-[(2-methyl-2-propanyl)amino]-1,3-thiazol-5-yl}(phenyl)methanone | C14H17N3OS

{4-Amino-2-[(2-methyl-2-propanyl)amino]-1,3-thiazol-5-yl}(phenyl)methanone

  • Molecular FormulaC14H17N3OS
  • Average mass275.369 Da
  • Monoisotopic mass275.109222 Da
  • ChemSpider ID1225817

More details:

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

{4-Amino-2-[(2-methyl-2-propanyl)amino]-1,3-thiazol-5-yl}(phenyl)methanon [German] [ACD/IUPAC Name]
{4-Amino-2-[(2-methyl-2-propanyl)amino]-1,3-thiazol-5-yl}(phenyl)methanone [ACD/IUPAC Name]
{4-Amino-2-[(2-méthyl-2-propanyl)amino]-1,3-thiazol-5-yl}(phényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-amino-2-[(1,1-dimethylethyl)amino]-5-thiazolyl]phenyl- [ACD/Index Name]
[4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone
339020-31-4 [RN]
5-benzoyl-2-N-tert-butyl-1,3-thiazole-2,4-diamine
5-benzoyl-N2-tert-butyl-1,3-thiazole-2,4-diamine
MFCD01443887 [MDL number]
thiazole, 7

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

ZINC01398629 [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: 460.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 232.3±31.5 °C
Index of Refraction: 1.644
Molar Refractivity: 80.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 116.11
ACD/KOC (pH 5.5): 1044.47
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 116.79
ACD/KOC (pH 7.4): 1050.65
Polar Surface Area: 96 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 221.6±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-007  (Modified Grain method)
    Subcooled liquid VP: 3.55E-006 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):  49.27
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2401 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.86E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.648E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -13.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0999
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1081  (months      )
   Biowin4 (Primary Survey Model) :   3.0629  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1948
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9434
 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):  0.000473 Pa (3.55E-006 mm Hg)
  Log Koa (Koawin est  ): 16.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00634 
       Octanol/air (Koa) model:  6.32E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.186 
       Mackay model           :  0.336 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6793 E-12 cm3/molecule-sec
      Half-Life =     2.907 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.885 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.261 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1544
      Log Koc:  3.189 

 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 = 0.749 (BCF = 5.609)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  8.86E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.097E+012  hours   (4.569E+010 days)
    Half-Life from Model Lake : 1.196E+013  hours   (4.984E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       5.88e-009       69.8         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.253           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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