ChemSpider 2D Image | Nalpha-[(Benzyloxy)carbonyl]-N-cycloheptyltryptophanamide | C26H31N3O3

Nα-[(Benzyloxy)carbonyl]-N-cycloheptyltryptophanamide

  • Molecular FormulaC26H31N3O3
  • Average mass433.543 Da
  • Monoisotopic mass433.236542 Da
  • ChemSpider ID2988635

More details:






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

Carbamic acid, N-[2-(cycloheptylamino)-1-(1H-indol-3-ylmethyl)-2-oxoethyl]-, phenylmethyl ester [ACD/Index Name]
Nα-[(Benzyloxy)carbonyl]-N-cycloheptyltryptophanamid [German] [ACD/IUPAC Name]
Nα-[(Benzyloxy)carbonyl]-N-cycloheptyltryptophanamide [ACD/IUPAC Name]
Nα-[(Benzyloxy)carbonyl]-N-cycloheptyltryptophaneamide [French] [ACD/IUPAC Name]
[1-Cycloheptylcarbamoyl-2-(1H-indol-3-yl)-ethyl]-carbamic acid benzyl ester
BENZYL N-[1-(CYCLOHEPTYLCARBAMOYL)-2-(1H-INDOL-3-YL)ETHYL]CARBAMATE
N-cycloheptyl-3-indol-3-yl-2-[(phenylmethoxy)carbonylamino]propanamide

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

A1958/0082329 [DBID]
ChemDiv1_011610 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 723.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.6±3.0 kJ/mol
Flash Point: 391.1±32.9 °C
Index of Refraction: 1.624
Molar Refractivity: 125.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 2312.76
ACD/KOC (pH 5.5): 8905.14
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 2311.97
ACD/KOC (pH 7.4): 8902.08
Polar Surface Area: 83 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 356.0±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-014  (Modified Grain method)
    Subcooled liquid VP: 8.37E-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):  0.08633
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53225 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.383E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -12.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0136
   Biowin2 (Non-Linear Model)     :   0.9493
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0873  (months      )
   Biowin4 (Primary Survey Model) :   3.5576  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4436
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4435
 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):  1.12E-009 Pa (8.37E-012 mm Hg)
  Log Koa (Koawin est  ): 17.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69E+003 
       Octanol/air (Koa) model:  2.29E+005 
   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 = 255.1051 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.503 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    :  1.52E+006
      Log Koc:  6.182 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.992E-004  L/mol-sec
  Kb Half-Life at pH 8:      31.412  years  
  Kb Half-Life at pH 7:     314.117  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.214 (BCF = 1636)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.87E+011  hours   (1.613E+010 days)
    Half-Life from Model Lake : 4.222E+012  hours   (1.759E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              80.08  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  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       0.0022          1.01         1000       
   Water     6.11            1.44e+003    1000       
   Soil      71.7            2.88e+003    1000       
   Sediment  22.2            1.3e+004     0          
     Persistence Time: 3.39e+003 hr




                    

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