ChemSpider 2D Image | Pericine | C19H22N2

Pericine

  • Molecular FormulaC19H22N2
  • Average mass278.391 Da
  • Monoisotopic mass278.178314 Da
  • ChemSpider ID4944986
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(1R,16E)-16-Ethyliden-2-methylen-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraen [German] [ACD/IUPAC Name]
(1R,16E)-16-Ethylidene-2-methylene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene [ACD/IUPAC Name]
(1R,16E)-16-Éthylidène-2-méthylène-4,14-diazatétracyclo[12.2.2.03,11.05,10]octadéca-3(11),5,7,9-tétraène [French] [ACD/IUPAC Name]
2H-3,6-Ethanoazonino[5,4-b]indole, 5-ethylidene-1,4,5,6,7,8-hexahydro-7-methylene-, (5E,6R)- [ACD/Index Name]
84638-28-8 [RN]
Pericine [Wiki]
2H-3,6-Ethanoazonino(5,4-b)indole, 5-ethylidcene-1,4,5,6,7,8-hexahydro-7-methylene-, (R-(E))-
UNII:56UJL0958V
UNII-56UJL0958V

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

Density: 1.2±0.1 g/cm3
Boiling Point: 453.7±45.0 °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: 228.2±28.7 °C
Index of Refraction: 1.652
Molar Refractivity: 88.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 2.47
ACD/KOC (pH 5.5): 10.28
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 82.97
ACD/KOC (pH 7.4): 345.86
Polar Surface Area: 19 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 241.1±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.19E-008  (Modified Grain method)
    Subcooled liquid VP: 2.76E-006 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):  21.36
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0251 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.576E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -7.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4644
   Biowin2 (Non-Linear Model)     :   0.0698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2543  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0895  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1134
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4830
 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):  0.000368 Pa (2.76E-006 mm Hg)
  Log Koa (Koawin est  ): 12.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00815 
       Octanol/air (Koa) model:  0.673 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.227 
       Mackay model           :  0.395 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 379.4383 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.296 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    56.650002 E-17 cm3/molecule-sec
      Half-Life =     0.020 Days (at 7E11 mol/cm3)
      Half-Life =     29.130 Min
   Fraction sorbed to airborne particulates (phi): 0.311 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.18E+005
      Log Koc:  5.714 

 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 = 2.809 (BCF = 644.8)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.015E+006  hours   (1.256E+005 days)
    Half-Life from Model Lake : 3.289E+007  hours   (1.371E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       0.00238         0.283        1000       
   Water     10.9            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  9.39            8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

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