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ChemSpider 2D Image | Decahydrocyclohepta[b]pyrrole | C9H17N

Decahydrocyclohepta[b]pyrrole

  • Molecular FormulaC9H17N
  • Average mass139.238 Da
  • Monoisotopic mass139.136093 Da
  • ChemSpider ID13962830

More details:

Date of deprecation: 11:53, May 7, 2024
Reason for deprecation: Deprecate record:

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Cyclohepta[b]pyrrole, decahydro- [ACD/Index Name]
Decahydrocyclohepta[b]pyrrol [German] [ACD/IUPAC Name]
Decahydrocyclohepta[b]pyrrole [ACD/IUPAC Name]
Décahydrocyclohepta[b]pyrrole [French] [ACD/IUPAC Name]
13618-92-3 [RN]
7140-62-7 [RN]
MFCD02823685
MFCD19217424

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

Density: 0.9±0.0 g/cm3
Boiling Point: 209.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.0 mmHg at 25°C
Enthalpy of Vaporization: 44.6±0.0 kJ/mol
Flash Point: 75.3±0.0 °C
Index of Refraction: 1.467
Molar Refractivity: 42.9±0.0 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): -0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 17.0±0.0 10-24cm3
Surface Tension: 30.1±0.0 dyne/cm
Molar Volume: 154.5±0.0 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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.267  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -40 deg C
    BP  (exp database):  206 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5693
       log Kow used: 2.55 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.15e+004 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14315 mg/L
    Wat Sol (Exper. database match) =  11500.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.593E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -3.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8351
   Biowin2 (Non-Linear Model)     :   0.8949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9159  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6901  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4942
   Biowin6 (MITI Non-Linear Model):   0.4057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2522
 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):  32.7 Pa (0.245 mm Hg)
  Log Koa (Koawin est  ): 5.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18E-008 
       Octanol/air (Koa) model:  9.06E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.32E-006 
       Mackay model           :  7.35E-006 
       Octanol/air (Koa) model:  7.25E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.5871 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.315 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.33E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  208
      Log Koc:  2.318 

 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 = 1.264 (BCF = 18.38)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       30.6  hours   (1.275 days)
    Half-Life from Model Lake :      432.8  hours   (18.03 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.12  percent
    Total to Air:                1.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.316           2.63         1000       
   Water     26.4            360          1000       
   Soil      73.1            720          1000       
   Sediment  0.199           3.24e+003    0          
     Persistence Time: 428 hr

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