ChemSpider 2D Image | Piroheptine | C22H25N

Piroheptine

  • Molecular FormulaC22H25N
  • Average mass303.441 Da
  • Monoisotopic mass303.198700 Da
  • ChemSpider ID4688

More details:



Featured data source



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

16378-21-5 [RN]
3-(10,11-Dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-1-ethyl-2-methylpyrrolidine
3-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-yliden)-1-ethyl-2-methylpyrrolidin [German] [ACD/IUPAC Name]
3-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-1-ethyl-2-methylpyrrolidine [ACD/IUPAC Name]
3-(10,11-Dihydro-5H-dibenzo[a,d][7]annulén-5-ylidène)-1-éthyl-2-méthylpyrrolidine [French] [ACD/IUPAC Name]
3-(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-ethyl-2-methylpyrrolidine
3069
AR6Y753ARL
Piroheptina [Spanish]
Piroheptine [INN] [Wiki]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 434.5±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 191.7±22.5 °C
Index of Refraction: 1.596
Molar Refractivity: 96.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.57
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 14.07
ACD/KOC (pH 5.5): 37.62
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 558.92
ACD/KOC (pH 7.4): 1493.91
Polar Surface Area: 3 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 284.1±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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-007  (Modified Grain method)
    Subcooled liquid VP: 4.96E-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):  0.103
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46087 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.071E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -5.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5072
   Biowin2 (Non-Linear Model)     :   0.0856
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1241  (months      )
   Biowin4 (Primary Survey Model) :   2.9849  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2190
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5795
 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):  0.000661 Pa (4.96E-006 mm Hg)
  Log Koa (Koawin est  ): 11.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00454 
       Octanol/air (Koa) model:  0.0603 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.141 
       Mackay model           :  0.266 
       Octanol/air (Koa) model:  0.828 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.5486 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.204 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.799E+006
      Log Koc:  6.255 

 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 = 3.767 (BCF = 5847)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.622E+004  hours   (675.7 days)
    Half-Life from Model Lake : 1.771E+005  hours   (7377 days)

 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.32  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       0.000355        0.0253       1000       
   Water     3.82            1.44e+003    1000       
   Soil      40.5            2.88e+003    1000       
   Sediment  55.7            1.3e+004     0          
     Persistence Time: 3.42e+003 hr




                    

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