ChemSpider 2D Image | MK-3281 | C29H37N3O3

MK-3281

  • Molecular FormulaC29H37N3O3
  • Average mass475.622 Da
  • Monoisotopic mass475.283478 Da
  • ChemSpider ID9680607

More details:

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

14-Cyclohexyl-7-{[2-(dimethylamino)ethyl](methyl)amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocin-11-carbonsäure [German] [ACD/IUPAC Name]
14-Cyclohexyl-7-{[2-(dimethylamino)ethyl](methyl)amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid [ACD/IUPAC Name]
6H-Indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid, 14-cyclohexyl-7-[[2-(dimethylamino)ethyl]methylamino]-7,8-dihydro- [ACD/Index Name]
Acide 14-cyclohexyl-7-{[2-(diméthylamino)éthyl](méthyl)amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylique [French] [ACD/IUPAC Name]
MK-3281
886041-60-7 [RN]

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

3593C180JO [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 681.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.0±3.0 kJ/mol
Flash Point: 365.8±31.5 °C
Index of Refraction: 1.631
Molar Refractivity: 137.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.59
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 55.02
ACD/KOC (pH 5.5): 111.82
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 68.84
ACD/KOC (pH 7.4): 139.91
Polar Surface Area: 58 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 46.4±7.0 dyne/cm
Molar Volume: 387.2±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) =  6.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-014  (Modified Grain method)
    Subcooled liquid VP: 8.04E-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):  0.0002982
       log Kow used: 6.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12443 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.62E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.833E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.35  (KowWin est)
  Log Kaw used:  -16.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4740
   Biowin2 (Non-Linear Model)     :   0.0501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5934  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6019  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0020
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6068
 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):  1.07E-009 Pa (8.04E-012 mm Hg)
  Log Koa (Koawin est  ): 22.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8E+003 
       Octanol/air (Koa) model:  2.03E+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 = 361.0046 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.332 Min
   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    :  3.081E+006
      Log Koc:  6.489 

 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: 6.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.62E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.929E+015  hours   (8.037E+013 days)
    Half-Life from Model Lake : 2.104E+016  hours   (8.767E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              93.19  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.41  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       1.41e-007       0.711        1000       
   Water     0.889           4.32e+003    1000       
   Soil      56.6            8.64e+003    1000       
   Sediment  42.5            3.89e+004    0          
     Persistence Time: 1.39e+004 hr

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