ChemSpider 2D Image | 2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbaldehyde | C10H10N2OS

2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbaldehyde

  • Molecular FormulaC10H10N2OS
  • Average mass206.264 Da
  • Monoisotopic mass206.051376 Da
  • ChemSpider ID4143863

More details:

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

142230-96-4 [RN]
1H-Pyrrole-3-carboxaldehyde, 2,5-dimethyl-1-(2-thiazolyl)- [ACD/Index Name]
2,5-Dimethyl-1-(1,3-thiazol-2-yl)-1H-pyrrol-3-carbaldehyd [German] [ACD/IUPAC Name]
2,5-Dimethyl-1-(1,3-thiazol-2-yl)-1H-pyrrole-3-carbaldehyde [ACD/IUPAC Name]
2,5-Diméthyl-1-(1,3-thiazol-2-yl)-1H-pyrrole-3-carbaldéhyde [French] [ACD/IUPAC Name]
2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbaldehyde
[142230-96-4] [RN]
2,5-dimethyl-1-(thiazol-2-yl)-1H-pyrrole-3-carbaldehyde
2,5-Dimethyl-1-thiazol-2-yl-1H-pyrrole-3-carbaldehyde
VS-09907

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

BAS 14765124 [DBID]
MFCD06655933 [DBID]
ZINC04206745 [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: 385.8±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.5±3.0 kJ/mol
    Flash Point: 187.1±25.7 °C
    Index of Refraction: 1.646
    Molar Refractivity: 58.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.83
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 17.20
    ACD/KOC (pH 5.5): 266.65
    ACD/LogD (pH 7.4): 1.93
    ACD/BCF (pH 7.4): 17.20
    ACD/KOC (pH 7.4): 266.65
    Polar Surface Area: 63 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 47.2±7.0 dyne/cm
    Molar Volume: 162.1±7.0 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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000186 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):  325.5
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1536.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.709E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -11.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0433
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6160  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6175
   Biowin6 (MITI Non-Linear Model):   0.5719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0712
 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):  0.0248 Pa (0.000186 mm Hg)
  Log Koa (Koawin est  ): 13.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000121 
       Octanol/air (Koa) model:  23.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00435 
       Mackay model           :  0.00958 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.1374 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.648 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00697 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1012
      Log Koc:  3.005 

 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 = 1.190 (BCF = 15.49)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  7.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.181E+010  hours   (4.921E+008 days)
    Half-Life from Model Lake : 1.288E+011  hours   (5.368E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       5.99e-007       1.3          1000       
   Water     16.5            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


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