ChemSpider 2D Image | N-Hydroxy-N-{[(3S,6R)-3-(2-methyl-2-propanyl)-2,5-dioxo-1,4-diazacyclohexadecan-6-yl]methyl}formamide | C20H37N3O4

N-Hydroxy-N-{[(3S,6R)-3-(2-methyl-2-propanyl)-2,5-dioxo-1,4-diazacyclohexadecan-6-yl]methyl}formamide

  • Molecular FormulaC20H37N3O4
  • Average mass383.526 Da
  • Monoisotopic mass383.278412 Da
  • ChemSpider ID9375017

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Formamide, N-[[(3S,6R)-3-(1,1-dimethylethyl)-2,5-dioxo-1,4-diazacyclohexadec-6-yl]methyl]-N-hydroxy- [ACD/Index Name]
N-Hydroxy-N-{[(3S,6R)-3-(2-methyl-2-propanyl)-2,5-dioxo-1,4-diazacyclohexadecan-6-yl]methyl}formamid [German] [ACD/IUPAC Name]
N-Hydroxy-N-{[(3S,6R)-3-(2-methyl-2-propanyl)-2,5-dioxo-1,4-diazacyclohexadecan-6-yl]methyl}formamide [ACD/IUPAC Name]
N-Hydroxy-N-{[(3S,6R)-3-(2-méthyl-2-propanyl)-2,5-dioxo-1,4-diazacyclohexadécan-6-yl]méthyl}formamide [French] [ACD/IUPAC Name]
CHEMBL364836
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL364836/
N-((3S,6R)-3-tert-Butyl-2,5-dioxo-1,4diaza-cycloheptadec-6-ylmethyl)-N-hydroxy-formamide
N-{[(3S,6R)-3-tert-butyl-2,5-dioxo-1,4-diazacyclohexadecan-6-yl]methyl}-N-hydroxyformamide

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

Density: 1.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.470
Molar Refractivity: 104.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.01
ACD/KOC (pH 5.5): 328.39
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 21.78
ACD/KOC (pH 7.4): 310.89
Polar Surface Area: 99 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 374.8±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-018  (Modified Grain method)
    Subcooled liquid VP: 3.18E-015 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):  88.05
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1047e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.487E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -15.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8013
   Biowin2 (Non-Linear Model)     :   0.7724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0311  (months      )
   Biowin4 (Primary Survey Model) :   3.5518  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1648
   Biowin6 (MITI Non-Linear Model):   0.0223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9679
 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):  4.24E-013 Pa (3.18E-015 mm Hg)
  Log Koa (Koawin est  ): 17.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.08E+006 
       Octanol/air (Koa) model:  9.06E+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 =  90.4118 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.420 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    :  1.618E+004
      Log Koc:  4.209 

 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 = 0.781 (BCF = 6.044)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.081E+014  hours   (8.671E+012 days)
    Half-Life from Model Lake :  2.27E+015  hours   (9.459E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.0192          2.84         1000       
   Water     26              1.44e+003    1000       
   Soil      73.9            2.88e+003    1000       
   Sediment  0.0936          1.3e+004     0          
     Persistence Time: 1.64e+003 hr

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