ChemSpider 2D Image | (2S)-1-Butoxy-3-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyltetrahydro-1(2H)-pyrimidinyl]-2-propanyl carbamate | C20H27N3O6

(2S)-1-Butoxy-3-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyltetrahydro-1(2H)-pyrimidinyl]-2-propanyl carbamate

  • Molecular FormulaC20H27N3O6
  • Average mass405.445 Da
  • Monoisotopic mass405.189972 Da
  • ChemSpider ID8154199
  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-1-Butoxy-3-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyltetrahydro-1(2H)-pyrimidinyl]-2-propanyl carbamate [ACD/IUPAC Name]
(2S)-1-Butoxy-3-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyltetrahydro-1(2H)-pyrimidinyl]-2-propanylcarbamat [German] [ACD/IUPAC Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-[(2S)-2-[(aminocarbonyl)oxy]-3-butoxypropyl]-5-ethyl-5-phenyl-, (5R)- [ACD/Index Name]
Carbamate de (2S)-1-butoxy-3-[(5R)-5-éthyl-2,4,6-trioxo-5-phényltétrahydro-1(2H)-pyrimidinyl]-2-propanyle [French] [ACD/IUPAC Name]
[(1S)-1-(butoxymethyl)-2-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-hexahydropyrimidin-1-yl]ethyl] carbamate
[(2S)-1-butoxy-3-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propan-2-yl] carbamate
13246-02-1 [RN]
236-226-3 [EINECS]
carbamic acid [(1S)-1-(butoxymethyl)-2-[(5R)-5-ethyl-2,4,6-triketo-5-phenyl-hexahydropyrimidin-1-yl]ethyl] ester
carbamic acid [(1S)-1-(butoxymethyl)-2-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1-hexahydropyrimidinyl]ethyl] ester

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.533
Molar Refractivity: 103.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.55
ACD/KOC (pH 5.5): 616.28
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 39.24
ACD/KOC (pH 7.4): 435.35
Polar Surface Area: 128 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 333.7±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-016  (Modified Grain method)
    Subcooled liquid VP: 2.91E-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):  79.82
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.424 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.41E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.571E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -19.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3393
   Biowin2 (Non-Linear Model)     :   0.0374
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3560  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1807
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5011
 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):  3.88E-011 Pa (2.91E-013 mm Hg)
  Log Koa (Koawin est  ): 21.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E+004 
       Octanol/air (Koa) model:  4.22E+008 
   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 =  50.9565 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.519 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    :  1086
      Log Koc:  3.036 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.602E-005  L/mol-sec
  Kb Half-Life at pH 8:     332.653  years  
  Kb Half-Life at pH 7:    3326.534  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.698 (BCF = 4.985)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  9.41E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.253E+018  hours   (5.22E+016 days)
    Half-Life from Model Lake : 1.367E+019  hours   (5.695E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       6.76e-008       5.04         1000       
   Water     26.5            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.33e+003 hr


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