ChemSpider 2D Image | 8',8'-Dimethyl-5a',6'-dihydro-3'H,5'H,8'H-spiro[indole-2,7'-pyrrolo[1',2':4,5]pyrazino[1,2-a]azepine]-3,5',12'(1H,2'H)-trione | C21H21N3O3

8',8'-Dimethyl-5a',6'-dihydro-3'H,5'H,8'H-spiro[indole-2,7'-pyrrolo[1',2':4,5]pyrazino[1,2-a]azepine]-3,5',12'(1H,2'H)-trione

  • Molecular FormulaC21H21N3O3
  • Average mass363.410 Da
  • Monoisotopic mass363.158295 Da
  • ChemSpider ID158458

More details:






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

8',8'-Dimethyl-5a',6'-dihydro-3'H,5'H,8'H-spiro[indole-2,7'-pyrrolo[1',2':4,5]pyrazino[1,2-a]azepine]-3,5',12'(1H,2'H)-trione [ACD/IUPAC Name]
Spiro[2H-indole-2,7'(12'H)-[3H,5H]pyrrolo[1',2':4,5]pyrazino[1,2-a]azepine]-3,5',12'(8'H,1H)-trione, 2',3',5'a,6'-tetrahydro-8',8'-dimethyl- [ACD/Index Name]
34427-31-1 [RN]
Austamide
Spiro[2H-indole-2,7'(8'H)-[3H,5H]pyrrolo[1',2':4,5]pyrazino[1,2-a]azepine]-3,5',12'(1H,2'H)-trione, 5'a,6'-dihydro-8',8'-dimethyl-, (5'aS-trans)-

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

NSC159629 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 673.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.0±3.0 kJ/mol
Flash Point: 361.3±31.5 °C
Index of Refraction: 1.694
Molar Refractivity: 99.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.34
ACD/KOC (pH 5.5): 245.71
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.34
ACD/KOC (pH 7.4): 245.74
Polar Surface Area: 70 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 68.0±5.0 dyne/cm
Molar Volume: 258.9±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-012  (Modified Grain method)
    Subcooled liquid VP: 3.94E-010 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):  99.06
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21293 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.579E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -12.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4001
   Biowin2 (Non-Linear Model)     :   0.0707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7060  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2968  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1034
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7199
 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):  5.25E-008 Pa (3.94E-010 mm Hg)
  Log Koa (Koawin est  ): 14.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57.1 
       Octanol/air (Koa) model:  37.9 
   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 = 128.6036 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.998 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   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    :  1552
      Log Koc:  3.191 

 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 = 0.006 (BCF = 1.014)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.89E+010  hours   (2.871E+009 days)
    Half-Life from Model Lake : 7.516E+011  hours   (3.132E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.000269        1.82         1000       
   Water     23.1            4.32e+003    1000       
   Soil      76.8            8.64e+003    1000       
   Sediment  0.0949          3.89e+004    0          
     Persistence Time: 3.02e+003 hr




                    

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