ChemSpider 2D Image | 5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC ACID | C25H35N3O4

5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC ACID

  • Molecular FormulaC25H35N3O4
  • Average mass441.563 Da
  • Monoisotopic mass441.262756 Da
  • ChemSpider ID4451305

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R)-5-Methyl-3-{[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.013,18]nonadeca-12(19),13,15,17-tetraen-10-yl]carbamoyl}hexanoic acid [ACD/IUPAC Name]
(3R)-5-Methyl-3-{[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.013,18]nonadeca-12(19),13,15,17-tetraen-10-yl]carbamoyl}hexansäure [German] [ACD/IUPAC Name]
5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC ACID
Acide (3R)-5-méthyl-3-{[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.013,18]nonadéca-12(19),13,15,17-tétraén-10-yl]carbamoyl}hexanoïque [French] [ACD/IUPAC Name]
Hexanoic acid, 3-[[[(10S)-2,3,4,5,6,7,8,9,10,11-decahydro-9-oxo-1,12-metheno-1,8-benzodiazacyclotetradecin-10-yl]amino]carbonyl]-5-methyl-, (3R)- [ACD/Index Name]
(3R)-5-methyl-3-{[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.0¹³,¹⁸]nonadeca-12(19),13(18),14,16-tetraen-10-yl]carbamoyl}hexanoic acid
(3R)-5-methyl-3-{[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.013,18]nonadeca-12(19),13,15,17-tetraen-10-yl]carbamoyl}hexanoic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL282146/
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 765.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.9±3.0 kJ/mol
Flash Point: 416.7±32.9 °C
Index of Refraction: 1.607
Molar Refractivity: 123.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 30.85
ACD/KOC (pH 5.5): 211.28
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.32
Polar Surface Area: 100 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 47.5±7.0 dyne/cm
Molar Volume: 356.8±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  712.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.81E-017  (Modified Grain method)
    Subcooled liquid VP: 7.94E-014 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):  0.0582
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  295.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.802E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -15.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0850
   Biowin2 (Non-Linear Model)     :   0.9658
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4047  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9386  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0526
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8313
 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):  1.06E-011 Pa (7.94E-014 mm Hg)
  Log Koa (Koawin est  ): 19.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E+005 
       Octanol/air (Koa) model:  1.22E+007 
   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 = 246.1457 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.521 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    :  1.449E+005
      Log Koc:  5.161 

 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: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.008E+014  hours   (1.253E+013 days)
    Half-Life from Model Lake : 3.282E+015  hours   (1.367E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.000797        1.04         1000       
   Water     11.2            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  2.18            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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