ChemSpider 2D Image | 5-AMINO-4-OXO-1,2,4,5,6,7-HEXAHYDRO-AZEPINO[3,2,1-HI]INDOLE-2-CARBOXYLIC ACID | C13H14N2O3

5-AMINO-4-OXO-1,2,4,5,6,7-HEXAHYDRO-AZEPINO[3,2,1-HI]INDOLE-2-CARBOXYLIC ACID

  • Molecular FormulaC13H14N2O3
  • Average mass246.262 Da
  • Monoisotopic mass246.100449 Da
  • ChemSpider ID4450675

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,5S)-5-Amino-4-oxo-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indol-2-carbonsäure [German] [ACD/IUPAC Name]
(2S,5S)-5-Amino-4-oxo-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indole-2-carboxylic acid [ACD/IUPAC Name]
5-AMINO-4-OXO-1,2,4,5,6,7-HEXAHYDRO-AZEPINO[3,2,1-HI]INDOLE-2-CARBOXYLIC ACID
Acide (2S,5S)-5-amino-4-oxo-1,2,4,5,6,7-hexahydroazépino[3,2,1-hi]indole-2-carboxylique [French] [ACD/IUPAC Name]
Azepino[3,2,1-hi]indole-2-carboxylic acid, 5-amino-1,2,4,5,6,7-hexahydro-4-oxo-, (2S,5S)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 527.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 273.0±30.1 °C
Index of Refraction: 1.682
Molar Refractivity: 64.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.11
ACD/LogD (pH 5.5): -2.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 84 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 75.9±5.0 dyne/cm
Molar Volume: 169.7±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):  479.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.89E-011  (Modified Grain method)
    Subcooled liquid VP: 9.07E-008 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):  5753
       log Kow used: 0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7566e+005 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 :   1.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.881E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -12.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1763
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8401  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9897  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2784
   Biowin6 (MITI Non-Linear Model):   0.0596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0613
 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):  1.21E-005 Pa (9.07E-008 mm Hg)
  Log Koa (Koawin est  ): 13.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.248 
       Octanol/air (Koa) model:  2.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.9 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.6540 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.897 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.21
      Log Koc:  1.604 

 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:  1.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.593E+010  hours   (3.164E+009 days)
    Half-Life from Model Lake : 8.284E+011  hours   (3.452E+010 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       6.57e-006       3.79         1000       
   Water     36.3            360          1000       
   Soil      63.6            720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 597 hr

Click to predict properties on the Chemicalize site


Advertisement