ChemSpider 2D Image | APD597 | C21H29N5O6S

APD597

  • Molecular FormulaC21H29N5O6S
  • Average mass479.550 Da
  • Monoisotopic mass479.183868 Da
  • ChemSpider ID9866211

More details:

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

1-Piperidinecarboxylic acid, 4-[[5-methoxy-6-[[2-methyl-6-(methylsulfonyl)-3-pyridinyl]amino]-4-pyrimidinyl]oxy]-, 1-methylethyl ester [ACD/Index Name]
4-[(5-Méthoxy-6-{[2-méthyl-6-(méthylsulfonyl)-3-pyridinyl]amino}-4-pyrimidinyl)oxy]-1-pipéridinecarboxylate d'isopropyle [French] [ACD/IUPAC Name]
897732-93-3 [RN]
ADP-597
APD597
ISOPROPYL 4-({6-[(6-METHANESULFONYL-2-METHYLPYRIDIN-3-YL)AMINO]-5-METHOXYPYRIMIDIN-4-YL}OXY)PIPERIDINE-1-CARBOXYLATE
Isopropyl 4-[(5-methoxy-6-{[2-methyl-6-(methylsulfonyl)-3-pyridinyl]amino}-4-pyrimidinyl)oxy]-1-piperidinecarboxylate [ACD/IUPAC Name]
Isopropyl-4-[(5-methoxy-6-{[2-methyl-6-(methylsulfonyl)-3-pyridinyl]amino}-4-pyrimidinyl)oxy]-1-piperidincarboxylat [German] [ACD/IUPAC Name]
PROPAN-2-YL 4-({6-[(6-METHANESULFONYL-2-METHYLPYRIDIN-3-YL)AMINO]-5-METHOXYPYRIMIDIN-4-YL}OXY)PIPERIDINE-1-CARBOXYLATE
2-(2-Methylbenzimidazol-1-yl)acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

345354O7AT [DBID]
PubChem Substance ID 329825761 [DBID]
UNII:345354O7AT [DBID]
UNII-345354O7AT [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: 648.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.6±3.0 kJ/mol
    Flash Point: 345.9±31.5 °C
    Index of Refraction: 1.570
    Molar Refractivity: 120.0±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 2.90
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 38.51
    ACD/KOC (pH 5.5): 474.70
    ACD/LogD (pH 7.4): 2.39
    ACD/BCF (pH 7.4): 38.55
    ACD/KOC (pH 7.4): 475.23
    Polar Surface Area: 141 Å2
    Polarizability: 47.6±0.5 10-24cm3
    Surface Tension: 56.9±3.0 dyne/cm
    Molar Volume: 365.8±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-013  (Modified Grain method)
    Subcooled liquid VP: 1.19E-010 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):  364.9
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1072.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.260E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -19.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5290
   Biowin2 (Non-Linear Model)     :   0.2205
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5525  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3081  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4503
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0274
 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):  1.59E-008 Pa (1.19E-010 mm Hg)
  Log Koa (Koawin est  ): 19.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  189 
       Octanol/air (Koa) model:  1.71E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.2183 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.030 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4081
      Log Koc:  3.611 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.520E-013  L/mol-sec
  Kb Half-Life at pH 8: 6.240E+010  years  
  Kb Half-Life at pH 7: 6.240E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.155E+018  hours   (4.813E+016 days)
    Half-Life from Model Lake :  1.26E+019  hours   (5.25E+017 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       1.26e-010       4.06         1000       
   Water     51.6            4.32e+003    1000       
   Soil      48.3            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.57e+003 hr

    Click to predict properties on the Chemicalize site


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