ChemSpider 2D Image | PHA-57378 | C14H16N2O

PHA-57378

  • Molecular FormulaC14H16N2O
  • Average mass228.290 Da
  • Monoisotopic mass228.126266 Da
  • ChemSpider ID8373981

More details:






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

1,2,8,9,10,11-Hexahydro-7H-azepino[4,5-b][1,4]oxazino[2,3,4-hi]indol [German] [ACD/IUPAC Name]
1,2,8,9,10,11-Hexahydro-7H-azepino[4,5-b][1,4]oxazino[2,3,4-hi]indole [ACD/IUPAC Name]
1,2,8,9,10,11-Hexahydro-7H-azépino[4,5-b][1,4]oxazino[2,3,4-hi]indole [French] [ACD/IUPAC Name]
303798-94-9 [RN]
7H-Azepino[4,5-b][1,4]oxazino[2,3,4-hi]indole, 1,2,8,9,10,11-hexahydro- [ACD/Index Name]
PHA-57378
1,2,8,9,10,11-Hexahydro-7H-3-oxa-9,11b-diaza-cyclohepta[a]acenaphthylene
CHEMBL76494

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

Density: 1.4±0.1 g/cm3
Boiling Point: 453.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 228.0±25.4 °C
Index of Refraction: 1.716
Molar Refractivity: 65.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): -1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 53.5±7.0 dyne/cm
Molar Volume: 165.9±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-006  (Modified Grain method)
    Subcooled liquid VP: 3.24E-005 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):  253.3
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  596.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.94E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.384E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -8.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0339
   Biowin2 (Non-Linear Model)     :   0.9863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5113  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5017  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2536
   Biowin6 (MITI Non-Linear Model):   0.1224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1815
 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):  0.00432 Pa (3.24E-005 mm Hg)
  Log Koa (Koawin est  ): 10.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000694 
       Octanol/air (Koa) model:  0.0162 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0245 
       Mackay model           :  0.0526 
       Octanol/air (Koa) model:  0.564 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 296.9425 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.935 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0386 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.678E+004
      Log Koc:  4.225 

 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 = 1.091 (BCF = 12.34)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  7.94E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.114E+007  hours   (4.642E+005 days)
    Half-Life from Model Lake : 1.215E+008  hours   (5.064E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       0.000695        0.864        1000       
   Water     18              900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 1.56e+003 hr




                    

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