ChemSpider 2D Image | n4-hydroxy-2-isobutyl-n1-(9-oxo-1,8-diaza-tricyclo[10.6.1.013,18]nonadeca-12(19),13,15,17-tetraen-10-yl)-succinamide | C25H36N4O4

n4-hydroxy-2-isobutyl-n1-(9-oxo-1,8-diaza-tricyclo[10.6.1.013,18]nonadeca-12(19),13,15,17-tetraen-10-yl)-succinamide

  • Molecular FormulaC25H36N4O4
  • Average mass456.578 Da
  • Monoisotopic mass456.273651 Da
  • ChemSpider ID419816

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R)-N4-Hydroxy-2-isobutyl-N1-[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.013,18]nonadeca-12(19),13,15,17-tetraen-10-yl]succinamid [German] [ACD/IUPAC Name]
(2R)-N4-Hydroxy-2-isobutyl-N1-[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.013,18]nonadeca-12(19),13,15,17-tetraen-10-yl]succinamide [ACD/IUPAC Name]
(2R)-N4-Hydroxy-2-isobutyl-N1-[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.013,18]nonadéca-12(19),13,15,17-tétraén-10-yl]succinamide [French] [ACD/IUPAC Name]
Butanediamide, N1-[(10S)-2,3,4,5,6,7,8,9,10,11-decahydro-9-oxo-1,12-metheno-1,8-benzodiazacyclotetradecin-10-yl]-N4-hydroxy-2-(2-methylpropyl)-, (2R)- [ACD/Index Name]
n4-hydroxy-2-isobutyl-n1-(9-oxo-1,8-diaza-tricyclo[10.6.1.013,18]nonadeca-12(19),13,15,17-tetraen-10-yl)-succinamide
(2R)-N'-hydroxy-2-(2-methylpropyl)-N-[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.0¹³,¹⁸]nonadeca-12(19),13(18),14,16-tetraen-10-yl]butanediamide
(2R)-N'-hydroxy-2-(2-methylpropyl)-N-[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.0¹³,¹⁸]nonadeca-12(19),13(18),14,16-tetraen-10-yl]succinamide
(2R)-N-hydroxy-2-(2-methylpropyl)-N'-[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.013,18]nonadeca-12(19),13,15,17-tetraen-10-yl]butanediamide
(R)-N4-Hydroxy-2-isobutyl-N1-((S)-9-oxo-1,8-diaza-tricyclo[10.6.1.013,18]nonadeca-12(19),13(18),14,16-tetraen-10-yl)-succinamide
CHEMBL281795
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS092690 [DBID]
AIDS-092690 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.616
Molar Refractivity: 126.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 49.91
ACD/KOC (pH 5.5): 571.65
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.04
ACD/KOC (pH 7.4): 561.74
Polar Surface Area: 112 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 49.0±7.0 dyne/cm
Molar Volume: 361.4±7.0 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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  789.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  347.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-023  (Modified Grain method)
    Subcooled liquid VP: 1.12E-019 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):  0.6961
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3487.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.011E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -20.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0051
   Biowin2 (Non-Linear Model)     :   0.9231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0069  (months      )
   Biowin4 (Primary Survey Model) :   3.5313  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2784
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0181
 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):  1.49E-017 Pa (1.12E-019 mm Hg)
  Log Koa (Koawin est  ): 22.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+011 
       Octanol/air (Koa) model:  1.28E+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 = 255.9041 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.502 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    :  1.579E+007
      Log Koc:  7.198 

 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 = 1.265 (BCF = 18.39)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.491E+018  hours   (3.121E+017 days)
    Half-Life from Model Lake : 8.172E+019  hours   (3.405E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.0136          1            1000       
   Water     16.4            1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  0.155           1.3e+004     0          
     Persistence Time: 1.85e+003 hr

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