ChemSpider 2D Image | N-((2r,4s)-2-Butyl-5-Methyl-4-(3-(5-Methylpyridin-2-Yl)ureido)-3-Oxohexyl)-N-Hydroxyformamide | C19H30N4O4

N-((2r,4s)-2-Butyl-5-Methyl-4-(3-(5-Methylpyridin-2-Yl)ureido)-3-Oxohexyl)-N-Hydroxyformamide

  • Molecular FormulaC19H30N4O4
  • Average mass378.466 Da
  • Monoisotopic mass378.226715 Da
  • ChemSpider ID13171877
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

1-[(3S,5R)-5-{[Formyl(hydroxy)amino]methyl}-2-methyl-4-oxo-3-nonanyl]-3-(5-methyl-2-pyridinyl)harnstoff [German] [ACD/IUPAC Name]
1-[(3S,5R)-5-{[Formyl(hydroxy)amino]methyl}-2-methyl-4-oxo-3-nonanyl]-3-(5-methyl-2-pyridinyl)urea [ACD/IUPAC Name]
1-[(3S,5R)-5-{[Formyl(hydroxy)amino]méthyl}-2-méthyl-4-oxo-3-nonanyl]-3-(5-méthyl-2-pyridinyl)urée [French] [ACD/IUPAC Name]
N-((2r,4s)-2-Butyl-5-Methyl-4-(3-(5-Methylpyridin-2-Yl)ureido)-3-Oxohexyl)-N-Hydroxyformamide
Urea, N-[(1S,3R)-3-[(formylhydroxyamino)methyl]-1-(1-methylethyl)-2-oxoheptyl]-N'-(5-methyl-2-pyridinyl)- [ACD/Index Name]
UHF

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: 1.553
Molar Refractivity: 103.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.11
ACD/KOC (pH 5.5): 230.41
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.39
ACD/KOC (pH 7.4): 218.73
Polar Surface Area: 112 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 322.7±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-014  (Modified Grain method)
    Subcooled liquid VP: 2.44E-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):  52.88
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67324 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.56E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.055E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -20.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5827
   Biowin2 (Non-Linear Model)     :   0.1155
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3496  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4613  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2166
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5228
 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):  3.25E-010 Pa (2.44E-012 mm Hg)
  Log Koa (Koawin est  ): 22.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22E+003 
       Octanol/air (Koa) model:  1.32E+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 =  84.5841 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.517 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    :  1052
      Log Koc:  3.022 

 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 = 1.009 (BCF = 10.21)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.507E+019  hours   (6.278E+017 days)
    Half-Life from Model Lake : 1.644E+020  hours   (6.848E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       3.95e-010       3.04         1000       
   Water     19.4            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 1.53e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement