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ChemSpider 2D Image | 2-Isopropylthiazole-4-carboxamide | C7H10N2OS

2-Isopropylthiazole-4-carboxamide

  • Molecular FormulaC7H10N2OS
  • Average mass170.232 Da
  • Monoisotopic mass170.051376 Da
  • ChemSpider ID9301823

More details:






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

2-Isopropyl-1,3-thiazol-4-carboxamid [German] [ACD/IUPAC Name]
2-Isopropyl-1,3-thiazole-4-carboxamide [ACD/IUPAC Name]
2-Isopropyl-1,3-thiazole-4-carboxamide [French] [ACD/IUPAC Name]
2-Isopropylthiazole-4-carboxamide
390386-23-9 [RN]
4-Thiazolecarboxamide, 2-(1-methylethyl)- [ACD/Index Name]
[390386-23-9] [RN]
2-isopropylthiazole-4-carboxylic acid amide
2-propan-2-yl-1,3-thiazole-4-carboxamide
4-Thiazolecarboxamide, 2-(1-methylethyl)- (9CI)
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 330.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 153.5±20.4 °C
Index of Refraction: 1.564
Molar Refractivity: 45.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.50
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.11
ACD/KOC (pH 5.5): 37.46
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.11
ACD/KOC (pH 7.4): 37.46
Polar Surface Area: 84 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 140.9±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000273 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):  1656
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20730 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.490E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -9.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9313
   Biowin2 (Non-Linear Model)     :   0.9794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6939  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7390  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3316
   Biowin6 (MITI Non-Linear Model):   0.2532
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0677
 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):  0.0364 Pa (0.000273 mm Hg)
  Log Koa (Koawin est  ): 11.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E-005 
       Octanol/air (Koa) model:  0.136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00297 
       Mackay model           :  0.00655 
       Octanol/air (Koa) model:  0.916 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9847 E-12 cm3/molecule-sec
      Half-Life =     2.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.749 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00476 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  138.1
      Log Koc:  2.140 

 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 = 0.714 (BCF = 5.18)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.496E+008  hours   (1.04E+007 days)
    Half-Life from Model Lake : 2.723E+009  hours   (1.135E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       3.13e-005       51.5         1000       
   Water     26.1            900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.34e+003 hr




                    

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