ChemSpider 2D Image | Cyclohepta[b]pyrrole | C9H7N

Cyclohepta[b]pyrrole

  • Molecular FormulaC9H7N
  • Average mass129.159 Da
  • Monoisotopic mass129.057846 Da
  • ChemSpider ID10647758

More details:

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

Cyclohepta[b]pyrrol [German] [ACD/IUPAC Name]
Cyclohepta[b]pyrrole [ACD/Index Name] [ACD/IUPAC Name]
Cyclohepta[b]pyrrole [French] [ACD/Index Name] [ACD/IUPAC Name]
275-68-3 [RN]
azaazulene
MFCD18449550

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

Density: 1.0±0.1 g/cm3
Boiling Point: 376.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 174.0±21.2 °C
Index of Refraction: 1.587
Molar Refractivity: 42.0±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.60
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.93
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 11.35
ACD/KOC (pH 7.4): 146.34
Polar Surface Area: 12 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 38.9±7.0 dyne/cm
Molar Volume: 124.9±7.0 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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.151  (Modified Grain method)
    Subcooled liquid VP: 0.167 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):  136.4
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.227 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.881E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -0.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6861
   Biowin2 (Non-Linear Model)     :   0.7640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9137  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3775
   Biowin6 (MITI Non-Linear Model):   0.2384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4344
 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):  22.3 Pa (0.167 mm Hg)
  Log Koa (Koawin est  ): 4.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E-007 
       Octanol/air (Koa) model:  2.81E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.87E-006 
       Mackay model           :  1.08E-005 
       Octanol/air (Koa) model:  2.25E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.6401 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.643 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.075000 E-17 cm3/molecule-sec
      Half-Life =     0.189 Days (at 7E11 mol/cm3)
      Half-Life =      4.527 Hrs
   Fraction sorbed to airborne particulates (phi): 7.82E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1837
      Log Koc:  3.264 

 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 = 1.853 (BCF = 71.35)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  0.00446 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.309  hours
    Half-Life from Model Lake :      109.6  hours   (4.566 days)

 Removal In Wastewater Treatment:
    Total removal:              65.87  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     6.51  percent
    Total to Air:               59.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.37            1            1000       
   Water     25.7            360          1000       
   Soil      73.2            720          1000       
   Sediment  0.794           3.24e+003    0          
     Persistence Time: 247 hr

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