ChemSpider 2D Image | (2E)-N-{(2S)-1-[(R)-(4-Hydroxyphenyl)sulfinyl]-2-propanyl}-3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acrylamide | C17H19N3O5S

(2E)-N-{(2S)-1-[(R)-(4-Hydroxyphenyl)sulfinyl]-2-propanyl}-3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acrylamide

  • Molecular FormulaC17H19N3O5S
  • Average mass377.415 Da
  • Monoisotopic mass377.104553 Da
  • ChemSpider ID7852690
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2E)-N-{(2S)-1-[(R)-(4-Hydroxyphenyl)sulfinyl]-2-propanyl}-3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-{(2S)-1-[(R)-(4-Hydroxyphenyl)sulfinyl]-2-propanyl}-3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acrylamide [ACD/IUPAC Name]
(2E)-N-{(2S)-1-[(R)-(4-Hydroxyphényl)sulfinyl]-2-propanyl}-3-(6-méthyl-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-[(1S)-2-[(R)-(4-hydroxyphenyl)sulfinyl]-1-methylethyl]-3-(1,2,3,4-tetrahydro-6-methyl-2,4-dioxo-5-pyrimidinyl)-, (2E)- [ACD/Index Name]
132337-89-4 [RN]
PH-Ala-SP
Phenol-alanine sparsomycin

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.668
Molar Refractivity: 96.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.68
ACD/LogD (pH 5.5): -0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.51
ACD/LogD (pH 7.4): -0.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.71
Polar Surface Area: 144 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 77.3±5.0 dyne/cm
Molar Volume: 259.4±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) =  0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  732.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-019  (Modified Grain method)
    Subcooled liquid VP: 8.97E-016 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):  8045
       log Kow used: 0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2831e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Phenols
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.88E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.543E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (KowWin est)
  Log Kaw used:  -25.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8938
   Biowin2 (Non-Linear Model)     :   0.7772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3673  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5483  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1750
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4788
 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):  1.2E-013 Pa (8.97E-016 mm Hg)
  Log Koa (Koawin est  ): 25.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51E+007 
       Octanol/air (Koa) model:  1.51E+013 
   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 = 112.9227 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.137 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  2371
      Log Koc:  3.375 

 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: 0.35 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.281E+024  hours   (5.337E+022 days)
    Half-Life from Model Lake : 1.397E+025  hours   (5.822E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.14e-011       1.58         1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 993 hr




                    

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