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Search term: 185040-32-8 (Found by approved synonym)
ChemSpider 2D Image | 4-(Methylamino)-2-(methylthio)pyrimidine-5-carbaldehyde | C7H9N3OS

4-(Methylamino)-2-(methylthio)pyrimidine-5-carbaldehyde

  • Molecular FormulaC7H9N3OS
  • Average mass183.231 Da
  • Monoisotopic mass183.046631 Da
  • ChemSpider ID8782887

More details:

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

185040-32-8 [RN]
4-(Methylamino)-2-(methylsulfanyl)-5-pyrimidincarbaldehyd [German] [ACD/IUPAC Name]
4-(Methylamino)-2-(methylsulfanyl)-5-pyrimidinecarbaldehyde [ACD/IUPAC Name]
4-(Méthylamino)-2-(méthylsulfanyl)-5-pyrimidinecarbaldéhyde [French] [ACD/IUPAC Name]
4-(Methylamino)-2-(methylthio)pyrimidine-5-carbaldehyde
MFCD04115117 [MDL number]
[185040-32-8] [RN]
2,2'-(2,5-Dimethyl-1,4-phenylene)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane) [ACD/IUPAC Name]
4-(methylamino)-2-(methylsulfanyl)pyrimidine-5-carbaldehyde
4-(Methylamino)-2-(methylsulfanyl)pyrimidine-5-carboxaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 377.1±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.5±3.0 kJ/mol
    Flash Point: 181.8±23.7 °C
    Index of Refraction: 1.588
    Molar Refractivity: 48.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.70
    ACD/LogD (pH 5.5): 2.00
    ACD/BCF (pH 5.5): 19.54
    ACD/KOC (pH 5.5): 291.84
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 19.63
    ACD/KOC (pH 7.4): 293.13
    Polar Surface Area: 80 Å2
    Polarizability: 19.1±0.5 10-24cm3
    Surface Tension: 61.1±5.0 dyne/cm
    Molar Volume: 143.4±5.0 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) =  0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000147  (Modified Grain method)
    Subcooled liquid VP: 0.000936 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):  2.28e+004
       log Kow used: 0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.554E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.43  (KowWin est)
  Log Kaw used:  -9.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7112
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6816  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6716  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4298
   Biowin6 (MITI Non-Linear Model):   0.2521
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4263
 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):  0.125 Pa (0.000936 mm Hg)
  Log Koa (Koawin est  ): 10.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E-005 
       Octanol/air (Koa) model:  0.00252 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000868 
       Mackay model           :  0.00192 
       Octanol/air (Koa) model:  0.168 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.3210 E-12 cm3/molecule-sec
      Half-Life =     0.554 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.643 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.238E+008  hours   (5.16E+006 days)
    Half-Life from Model Lake : 1.351E+009  hours   (5.629E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       8.77e-005       13.3         1000       
   Water     44.7            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 996 hr

    Click to predict properties on the Chemicalize site


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