ChemSpider 2D Image | 2-Amino-5-[4-(2-methyl-2-propanyl)phenyl]-1,3-thiazole-4-carbohydrazide | C14H18N4OS

2-Amino-5-[4-(2-methyl-2-propanyl)phenyl]-1,3-thiazole-4-carbohydrazide

  • Molecular FormulaC14H18N4OS
  • Average mass290.384 Da
  • Monoisotopic mass290.120117 Da
  • ChemSpider ID2044282

More details:






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

2-Amino-5-[4-(1,1-dimethylethyl)phenyl]-4-thiazolecarboxylic acid hydrazide
2-Amino-5-[4-(2-methyl-2-propanyl)phenyl]-1,3-thiazol-4-carbohydrazid [German] [ACD/IUPAC Name]
2-Amino-5-[4-(2-methyl-2-propanyl)phenyl]-1,3-thiazole-4-carbohydrazide [ACD/IUPAC Name]
2-Amino-5-[4-(2-méthyl-2-propanyl)phényl]-1,3-thiazole-4-carbohydrazide [French] [ACD/IUPAC Name]
4-Thiazolecarboxylic acid, 2-amino-5-[4-(1,1-dimethylethyl)phenyl]-, hydrazide [ACD/Index Name]
886361-56-4 [RN]
[886361-56-4]
2-amino-5-(4-(tert-butyl)phenyl)thiazole-4-carbohydrazide
2-Amino-5-(4-hydroxybenzyl)-4-methyl-1,3-thiazole
2-amino-5-(4-tert-butylphenyl)-1,3-thiazole-4-carbohydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03883637 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.623
Molar Refractivity: 82.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.79
ACD/KOC (pH 5.5): 136.99
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.79
ACD/KOC (pH 7.4): 137.08
Polar Surface Area: 122 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 233.9±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-010  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  48.33
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91533 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.408E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -16.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1916
   Biowin2 (Non-Linear Model)     :   0.0086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2104  (months      )
   Biowin4 (Primary Survey Model) :   3.1670  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5807
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3964
 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):  1.83E-006 Pa (1.37E-008 mm Hg)
  Log Koa (Koawin est  ): 19.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64 
       Octanol/air (Koa) model:  9.89E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4655 E-12 cm3/molecule-sec
      Half-Life =     0.933 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.195 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4023
      Log Koc:  3.605 

 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 = 1.519 (BCF = 33.01)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.164E+015  hours   (9.018E+013 days)
    Half-Life from Model Lake : 2.361E+016  hours   (9.837E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       2.25e-010       22.4         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.215           1.3e+004     0          
     Persistence Time: 2.62e+003 hr




                    

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