ChemSpider 2D Image | Nalpha-[(Adamantan-1-yloxy)carbonyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-alpha-methyl-D-tryptophanamide | C29H39N3O4

Nα-[(Adamantan-1-yloxy)carbonyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-α-methyl-D-tryptophanamide

  • Molecular FormulaC29H39N3O4
  • Average mass493.638 Da
  • Monoisotopic mass493.294067 Da
  • ChemSpider ID2333224

  • defined stereocentres - 3 of 7 defined stereocentres

More details:

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

Carbamic acid, N-[(1R)-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-1-(1H-indol-3-ylmethyl)-1-methyl-2-oxoethyl]-, tricyclo[3.3.1.13,7]dec-1-yl ester [ACD/Index Name]
Nα-[(Adamantan-1-yloxy)carbonyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-α-methyl-D-tryptophanamid [German] [ACD/IUPAC Name]
Nα-[(Adamantan-1-yloxy)carbonyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-α-methyl-D-tryptophanamide [ACD/IUPAC Name]
Nα-[(Adamantan-1-yloxy)carbonyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-α-méthyl-D-tryptophaneamide [French] [ACD/IUPAC Name]
156672-01-4 [RN]
1-adamantyl N-[(2R)-1-[[(1S,2S)-2-hydroxycyclohexyl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate
Carbamic acid, (2-((2-hydroxycyclohexyl)amino)-1-(1H-indol-3-ylmethyl)-1-methyl-2-oxoethyl)-,tricyclo(3.3.1(sup 3,7))dec-2-yl ester, (1S-(1-α(S*),2-β))-
CI 1015
CI 1015|CI1015|PD 144598
CI1015
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C.I. 1015 [DBID]
PD 144598 [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: 763.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.6±3.0 kJ/mol
Flash Point: 415.5±32.9 °C
Index of Refraction: 1.634
Molar Refractivity: 138.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 1596.78
ACD/KOC (pH 5.5): 6830.89
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1594.44
ACD/KOC (pH 7.4): 6820.92
Polar Surface Area: 103 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 61.3±5.0 dyne/cm
Molar Volume: 386.0±5.0 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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-019  (Modified Grain method)
    Subcooled liquid VP: 2.98E-016 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):  0.05497
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3693 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.108E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -16.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6478
   Biowin2 (Non-Linear Model)     :   0.1139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6682  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2886  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1317
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9489
 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):  3.97E-014 Pa (2.98E-016 mm Hg)
  Log Koa (Koawin est  ): 21.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E+007 
       Octanol/air (Koa) model:  2.85E+008 
   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 = 259.7799 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.645 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    :  3.343E+005
      Log Koc:  5.524 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.812E-007  L/mol-sec
  Kb Half-Life at pH 8: 1.212E+005  years  
  Kb Half-Life at pH 7: 1.212E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.047 (BCF = 1114)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.339E+014  hours   (3.474E+013 days)
    Half-Life from Model Lake : 9.097E+015  hours   (3.79E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.00537         0.988        1000       
   Water     4.17            4.32e+003    1000       
   Soil      80.7            8.64e+003    1000       
   Sediment  15.1            3.89e+004    0          
     Persistence Time: 6.37e+003 hr

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