ChemSpider 2D Image | 3-Benzyldodecahydro-1H-pyrrolo[1,2-a][1,4,7]triazacyclotridecine-1,4,11-trione | C20H27N3O3

3-Benzyldodecahydro-1H-pyrrolo[1,2-a][1,4,7]triazacyclotridecine-1,4,11-trione

  • Molecular FormulaC20H27N3O3
  • Average mass357.447 Da
  • Monoisotopic mass357.205231 Da
  • ChemSpider ID111073

More details:

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

1H-Pyrrolo[1,2-a][1,4,7]triazacyclotridecine-1,4,11-trione, dodecahydro-3-(phenylmethyl)- [ACD/Index Name]
3-Benzyldodecahydro-1H-pyrrolo[1,2-a][1,4,7]triazacyclotridecin-1,4,11-trion [German] [ACD/IUPAC Name]
3-Benzyldodecahydro-1H-pyrrolo[1,2-a][1,4,7]triazacyclotridecine-1,4,11-trione [ACD/IUPAC Name]
3-Benzyldodécahydro-1H-pyrrolo[1,2-a][1,4,7]triazacyclotridécine-1,4,11-trione [French] [ACD/IUPAC Name]
91870-41-6 [RN]
Cyclo(prolylphenylalanyl-ε-aminocaproyl)
Cyclo(pro-phe-aca)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 677.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.5±3.0 kJ/mol
Flash Point: 363.7±31.5 °C
Index of Refraction: 1.585
Molar Refractivity: 99.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.09
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 3.56
ACD/KOC (pH 5.5): 86.44
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 3.56
ACD/KOC (pH 7.4): 86.44
Polar Surface Area: 79 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 295.3±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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.2E-015  (Modified Grain method)
    Subcooled liquid VP: 5.33E-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):  1303
       log Kow used: 0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70842 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.960E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -13.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3906
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1938  (months      )
   Biowin4 (Primary Survey Model) :   3.8847  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1967
   Biowin6 (MITI Non-Linear Model):   0.0462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1295
 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):  7.11E-010 Pa (5.33E-012 mm Hg)
  Log Koa (Koawin est  ): 14.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.22E+003 
       Octanol/air (Koa) model:  102 
   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 =  66.1859 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.939 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    :  1.695E+005
      Log Koc:  5.229 

 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: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.406E+012  hours   (1.419E+011 days)
    Half-Life from Model Lake : 3.716E+013  hours   (1.548E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00119         3.88         1000       
   Water     45.8            1.44e+003    1000       
   Soil      54.1            2.88e+003    1000       
   Sediment  0.094           1.3e+004     0          
     Persistence Time: 1.23e+003 hr

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