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ChemSpider 2D Image | 2,3,7,8-Tetrahydro-1H-pyrrolo[1,2-a]azepine-1,5(6H)-dione | C9H11NO2

2,3,7,8-Tetrahydro-1H-pyrrolo[1,2-a]azepine-1,5(6H)-dione

  • Molecular FormulaC9H11NO2
  • Average mass165.189 Da
  • Monoisotopic mass165.078979 Da
  • ChemSpider ID9140076

More details:

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

1H-Pyrrolo[1,2-a]azepine-1,5(6H)-dione, 2,3,7,8-tetrahydro- [ACD/Index Name]
2,3,7,8-Tetrahydro-1H-pyrrolo[1,2-a]azepin-1,5(6H)-dion [German] [ACD/IUPAC Name]
2,3,7,8-Tetrahydro-1H-pyrrolo[1,2-a]azepine-1,5(6H)-dione [ACD/IUPAC Name]
2,3,7,8-Tétrahydro-1H-pyrrolo[1,2-a]azépine-1,5(6H)-dione [French] [ACD/IUPAC Name]
183376-36-5 [RN]
MFCD24708875

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

Density: 1.2±0.1 g/cm3
Boiling Point: 399.2±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 205.2±11.9 °C
Index of Refraction: 1.561
Molar Refractivity: 43.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.61
ACD/LogD (pH 5.5): -0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.74
ACD/LogD (pH 7.4): -0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.74
Polar Surface Area: 37 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 134.0±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) =  0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.42E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000504 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):  2.041e+004
       log Kow used: 0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82390 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.967E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.59  (KowWin est)
  Log Kaw used:  -7.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8859
   Biowin2 (Non-Linear Model)     :   0.9479
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7574  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7926  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5699
   Biowin6 (MITI Non-Linear Model):   0.6653
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7973
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0672 Pa (0.000504 mm Hg)
  Log Koa (Koawin est  ): 8.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E-005 
       Octanol/air (Koa) model:  7.23E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00161 
       Mackay model           :  0.00356 
       Octanol/air (Koa) model:  0.00575 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.5265 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.846 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00258 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.75
      Log Koc:  1.394 

 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: 0.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.33E+006  hours   (9.707E+004 days)
    Half-Life from Model Lake : 2.542E+007  hours   (1.059E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00733         3.2          1000       
   Water     37.2            360          1000       
   Soil      62.7            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 585 hr

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