ChemSpider 2D Image | 4-((4-Amino-2-methyl-5-pyrimidinylmethyl)(formyl)amino)-3-(2-hydroxyethyl)-2-thiapent-3-enyl benzoate | C20H24N4O4S

4-((4-Amino-2-methyl-5-pyrimidinylmethyl)(formyl)amino)-3-(2-hydroxyethyl)-2-thiapent-3-enyl benzoate

  • Molecular FormulaC20H24N4O4S
  • Average mass416.494 Da
  • Monoisotopic mass416.151825 Da
  • ChemSpider ID19972350

  • Double-bond stereo - Double-bond stereo

More details:

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

{[(2Z)-2-{[(4-Amino-2-methyl-5-pyrimidinyl)methyl](formyl)amino}-5-hydroxy-2-penten-3-yl]sulfanyl}methyl benzoate [ACD/IUPAC Name]
{[(2Z)-2-{[(4-Amino-2-methyl-5-pyrimidinyl)methyl](formyl)amino}-5-hydroxy-2-penten-3-yl]sulfanyl}methyl-benzoat [German] [ACD/IUPAC Name]
4-((4-Amino-2-methyl-5-pyrimidinylmethyl)(formyl)amino)-3-(2-hydroxyethyl)-2-thiapent-3-enyl benzoate
Benzoate de {[(2Z)-2-{[(4-amino-2-méthyl-5-pyrimidinyl)méthyl](formyl)amino}-5-hydroxy-2-pentén-3-yl]sulfanyl}méthyle [French] [ACD/IUPAC Name]
Formamide, N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[(1Z)-2-[[(benzoyloxy)methyl]thio]-4-hydroxy-1-methyl-1-buten-1-yl]- [ACD/Index Name]
[(Z)-2-[(4-Amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]sulfanylmethyl benzoate
18481-26-0 [RN]
4-[(4-amino-2-methyl-5-pyrimidinylmethyl)(formyl)amino]-3-(2-hydroxyethyl)-2-thiapent-3-enyl benzoate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.0 g/cm3
Boiling Point: 692.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 106.6±0.0 kJ/mol
Flash Point: 372.7±0.0 °C
Index of Refraction: 1.631
Molar Refractivity: 113.4±0.0 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 104.90
ACD/KOC (pH 5.5): 818.75
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 190.47
ACD/KOC (pH 7.4): 1486.66
Polar Surface Area: 144 Å2
Polarizability: 44.9±0.0 10-24cm3
Surface Tension: 63.2±0.0 dyne/cm
Molar Volume: 317.8±0.0 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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-016  (Modified Grain method)
    Subcooled liquid VP: 1.82E-013 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):  223.8
       log Kow used: 1.21 (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:
       Aromatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.273E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -21.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0413
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3369  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6387  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1306
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4401
 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):  2.43E-011 Pa (1.82E-013 mm Hg)
  Log Koa (Koawin est  ): 22.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+005 
       Octanol/air (Koa) model:  2.2E+010 
   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 = 110.4023 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.163 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  106
      Log Koc:  2.025 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.983E-001  L/mol-sec
  Kb Half-Life at pH 8:       8.931  days   
  Kb Half-Life at pH 7:      89.306  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.418 (BCF = 0.382)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.697E+020  hours   (1.124E+019 days)
    Half-Life from Model Lake : 2.942E+021  hours   (1.226E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       4.73e-010       1.43         1000       
   Water     37.9            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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