ChemSpider 2D Image | N-[(13-Cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-10-yl)carbonyl]-2-methylalanine | C27H30N2O4

N-[(13-Cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-10-yl)carbonyl]-2-methylalanine

  • Molecular FormulaC27H30N2O4
  • Average mass446.538 Da
  • Monoisotopic mass446.220551 Da
  • ChemSpider ID10160305

More details:






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

Alanine, N-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-10-yl)carbonyl]-2-methyl- [ACD/Index Name]
N-[(13-Cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-10-yl)carbonyl]-2-methylalanin [German] [ACD/IUPAC Name]
N-[(13-Cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-10-yl)carbonyl]-2-methylalanine [ACD/IUPAC Name]
N-[(13-Cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazépin-10-yl)carbonyl]-2-méthylalanine [French] [ACD/IUPAC Name]
N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE
2-({18-cyclohexyl-8-oxa-11-azatetracyclo[9.7.0.0²,⁷.0¹²,¹⁷]octadeca-1(18),2(7),3,5,12,14,16-heptaen-14-yl}formamido)-2-methylpropanoic acid
2-({18-cyclohexyl-8-oxa-11-azatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12,14,16-heptaen-14-yl}formamido)-2-methylpropanoic acid
CHEMBL216647
JTP

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

Density: 1.3±0.1 g/cm3
Boiling Point: 752.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 115.0±3.0 kJ/mol
Flash Point: 408.8±32.9 °C
Index of Refraction: 1.655
Molar Refractivity: 125.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 22.84
ACD/KOC (pH 5.5): 88.65
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.66
Polar Surface Area: 81 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 50.9±7.0 dyne/cm
Molar Volume: 341.7±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) =  6.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.29E-016  (Modified Grain method)
    Subcooled liquid VP: 6.51E-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):  0.0003502
       log Kow used: 6.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.089213 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 :   1.79E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.055E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.49  (KowWin est)
  Log Kaw used:  -15.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8204
   Biowin2 (Non-Linear Model)     :   0.7511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1777  (months      )
   Biowin4 (Primary Survey Model) :   3.6496  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1410
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4498
 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):  8.68E-011 Pa (6.51E-013 mm Hg)
  Log Koa (Koawin est  ): 21.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46E+004 
       Octanol/air (Koa) model:  1.04E+009 
   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 = 221.6827 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.579 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    :  2.19E+005
      Log Koc:  5.341 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.912E+013  hours   (2.88E+012 days)
    Half-Life from Model Lake :  7.54E+014  hours   (3.142E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.42  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.65  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       0.000125        1.16         1000       
   Water     1.61            1.44e+003    1000       
   Soil      45              2.88e+003    1000       
   Sediment  53.4            1.3e+004     0          
     Persistence Time: 5.81e+003 hr




                    

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