ChemSpider 2D Image | Azepindole | C12H14N2

Azepindole

  • Molecular FormulaC12H14N2
  • Average mass186.253 Da
  • Monoisotopic mass186.115692 Da
  • ChemSpider ID30893

More details:






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

1H-(1,4)Diazepino(1,2-a)indole, 2,3,4,5-tetrahydro-
1H-[1,4]Diazepino[1,2-a]indole, 2,3,4,5-tetrahydro- [ACD/Index Name]
2,3,4,5-Tetrahydro-1H-(1,4)diazepino(1,2-a)indol
2,3,4,5-Tetrahydro-1H-[1,4]diazepino[1,2-a]indol [German] [ACD/IUPAC Name]
2,3,4,5-Tetrahydro-1H-[1,4]diazepino[1,2-a]indole [ACD/IUPAC Name]
2,3,4,5-Tétrahydro-1H-[1,4]diazépino[1,2-a]indole [French] [ACD/IUPAC Name]
26304-61-0 [RN]
4041
6BB6FW9T8J
More...

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

McN 2453 [DBID]
D03035 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 367.1±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.4±3.0 kJ/mol
Flash Point: 175.8±20.9 °C
Index of Refraction: 1.656
Molar Refractivity: 57.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): -0.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 17 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 46.8±7.0 dyne/cm
Molar Volume: 155.7±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000357 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):  7373
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3622.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.712E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -6.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8127
   Biowin2 (Non-Linear Model)     :   0.8136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8120  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6223  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2359
   Biowin6 (MITI Non-Linear Model):   0.1245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1688
 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):  0.0476 Pa (0.000357 mm Hg)
  Log Koa (Koawin est  ): 9.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.3E-005 
       Octanol/air (Koa) model:  0.000322 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00227 
       Mackay model           :  0.00502 
       Octanol/air (Koa) model:  0.0251 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 284.9321 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.028 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00364 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.176E+004
      Log Koc:  4.070 

 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 = 0.969 (BCF = 9.301)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.895E+005  hours   (1.206E+004 days)
    Half-Life from Model Lake : 3.158E+006  hours   (1.316E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.034           0.901        1000       
   Water     24.1            360          1000       
   Soil      75.8            720          1000       
   Sediment  0.104           3.24e+003    0          
     Persistence Time: 588 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form