Found 1 result

Search term: PMODKFBPMPSXDK (Found by InChIKey (skeleton match))

ChemSpider 2D Image | Methyl 4-({[(4-oxo-6-propyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]acetyl}amino)benzoate | C17H19N3O4S

Methyl 4-({[(4-oxo-6-propyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]acetyl}amino)benzoate

  • Molecular FormulaC17H19N3O4S
  • Average mass361.415 Da
  • Monoisotopic mass361.109619 Da
  • ChemSpider ID1103467

More details:






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

4-({2-[(4-Oxo-6-propyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]acétyl}amino)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-[(1,4-dihydro-4-oxo-6-propyl-2-pyrimidinyl)thio]acetyl]amino]-, methyl ester [ACD/Index Name]
benzoic acid, 4-[[2-[(1,6-dihydro-6-oxo-4-propyl-2-pyrimidinyl)thio]acetyl]amino]-, methyl ester
Methyl 4-({[(4-oxo-6-propyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]acetyl}amino)benzoate [ACD/IUPAC Name]
Methyl-4-({[(4-oxo-6-propyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]acetyl}amino)benzoat [German] [ACD/IUPAC Name]
4-[[2-[(4-keto-6-propyl-1H-pyrimidin-2-yl)thio]acetyl]amino]benzoic acid methyl ester
4-[2-(6-Oxo-4-propyl-1,6-dihydro-pyrimidin-2-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
474962-90-8 [RN]
AC1LQ1BG
AKOS001689706
More...

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

UNM000000688201 [DBID]
ZINC01144318 [DBID]
ZINC05564113 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.620
Molar Refractivity: 96.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.72
ACD/KOC (pH 5.5): 519.30
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 31.91
ACD/KOC (pH 7.4): 378.97
Polar Surface Area: 122 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 50.3±7.0 dyne/cm
Molar Volume: 274.4±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-015  (Modified Grain method)
    Subcooled liquid VP: 3.67E-012 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):  195.8
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2232.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.263E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -15.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9598
   Biowin2 (Non-Linear Model)     :   0.9905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4865  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7607  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2954
   Biowin6 (MITI Non-Linear Model):   0.0607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0964
 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):  4.89E-010 Pa (3.67E-012 mm Hg)
  Log Koa (Koawin est  ): 16.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.13E+003 
       Octanol/air (Koa) model:  1.93E+004 
   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 =  95.0846 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.350 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  7322
      Log Koc:  3.865 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.590 (BCF = 3.894)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.47E+013  hours   (3.113E+012 days)
    Half-Life from Model Lake : 8.149E+014  hours   (3.396E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       7.9e-005        2.43         1000       
   Water     29.3            900          1000       
   Soil      70.6            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.26e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement