ChemSpider 2D Image | 2-Azulenamine | C10H9N

2-Azulenamine

  • Molecular FormulaC10H9N
  • Average mass143.185 Da
  • Monoisotopic mass143.073502 Da
  • ChemSpider ID4412416

More details:

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

2-Azulenamin [German] [ACD/IUPAC Name]
2-Azulenamine [ACD/Index Name] [ACD/IUPAC Name]
2-Azulénamine [French] [ACD/IUPAC Name]
50472-20-3 [RN]
Azulen-2-amine
[50472-20-3] [RN]
2-aminoazulene
4-(Hydroxymethyl)piperidin-4-ol
7228-36-6 [RN]
AC1NRNAC
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 306.7±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.7±3.0 kJ/mol
    Flash Point: 156.5±14.6 °C
    Index of Refraction: 1.694
    Molar Refractivity: 48.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 26 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 125.8±3.0 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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0166  (Modified Grain method)
    Subcooled liquid VP: 0.0278 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):  1.732e+004
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5305.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.45E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.806E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -3.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8332
   Biowin2 (Non-Linear Model)     :   0.8895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9072  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6844  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3628
   Biowin6 (MITI Non-Linear Model):   0.1554
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4987
 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):  3.71 Pa (0.0278 mm Hg)
  Log Koa (Koawin est  ): 5.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09E-007 
       Octanol/air (Koa) model:  6.64E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.92E-005 
       Mackay model           :  6.47E-005 
       Octanol/air (Koa) model:  5.31E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 274.2363 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.082 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.795000 E-17 cm3/molecule-sec
      Half-Life =     0.638 Days (at 7E11 mol/cm3)
      Half-Life =     15.323 Hrs
   Fraction sorbed to airborne particulates (phi): 4.7E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2236
      Log Koc:  3.349 

 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 = 0.814 (BCF = 6.514)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  8.45E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      84.13  hours   (3.506 days)
    Half-Life from Model Lake :       1018  hours   (42.42 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.12  percent
    Total to Air:                0.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.114           0.882        1000       
   Water     32.3            360          1000       
   Soil      67.5            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 400 hr

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