ChemSpider 2D Image | WAY-163909 | C14H18N2

WAY-163909

  • Molecular FormulaC14H18N2
  • Average mass214.306 Da
  • Monoisotopic mass214.147003 Da
  • ChemSpider ID8306109
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(7bR,10aR)-1,2,3,4,8,9,10,10a-Octahydro-7bH-cyclopenta[b][1,4]diazepino[6,7,1-hi]indol [German] [ACD/IUPAC Name]
(7bR,10aR)-1,2,3,4,8,9,10,10a-Octahydro-7bH-cyclopenta[b][1,4]diazepino[6,7,1-hi]indole [ACD/IUPAC Name]
(7bR,10aR)-1,2,3,4,8,9,10,10a-Octahydro-7bH-cyclopenta[b][1,4]diazépino[6,7,1-hi]indole [French] [ACD/IUPAC Name]
8H-Cyclopenta[b][1,4]diazepino[6,7,1-hi]indole, 1,2,3,4,7b,9,10,10a-octahydro-, (7bR,10aR)- [ACD/Index Name]
WAY-163909
(11R,15R)-7,10-diazatetracyclo[8.5.1.05,16.011,15]hexadeca-1,3,5(16)-triene
(11R,15R)-7,10-diazatetracyclo[8.5.1.05,16.011,15]hexadeca-1,3,5(16)-triene
(7bR,10aR)-1,2,3,4,7b,9,10,10a-octahydro-8H-cyclopenta[b][1,4]diazepino[6,7,1-hi]indole
(7bR,10aR)-2,3,4,7b,8,9,10,10a-Octahydro-1H-cyclopenta[b][1,4]diazepino[6,7,1-hi]indole
[428868-32-0]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 350.4±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 160.2±13.0 °C
Index of Refraction: 1.645
Molar Refractivity: 65.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): -0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 1.48
ACD/KOC (pH 7.4): 17.08
Polar Surface Area: 15 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 179.7±5.0 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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000332 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):  1236
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2095.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.514E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -6.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6488
   Biowin2 (Non-Linear Model)     :   0.3611
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4204  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2253  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0933
   Biowin6 (MITI Non-Linear Model):   0.0379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9971
 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):  0.0443 Pa (0.000332 mm Hg)
  Log Koa (Koawin est  ): 9.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.78E-005 
       Octanol/air (Koa) model:  0.00104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00244 
       Mackay model           :  0.00539 
       Octanol/air (Koa) model:  0.0765 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.1498 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.991 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00392 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3772
      Log Koc:  3.577 

 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 = 1.538 (BCF = 34.55)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.816E+005  hours   (7566 days)
    Half-Life from Model Lake : 1.981E+006  hours   (8.255E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       0.0189          0.833        1000       
   Water     16.5            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.308           8.1e+003     0          
     Persistence Time: 1.3e+003 hr




                    

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