ChemSpider 2D Image | pirtenidine | C21H38N2

pirtenidine

  • Molecular FormulaC21H38N2
  • Average mass318.540 Da
  • Monoisotopic mass318.303497 Da
  • ChemSpider ID59288

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

1,4-Dihydro-1-octyl-4-(octylimino)pyridine
100227-05-2 [RN]
103923-27-9 [RN]
1-Octanamine, N-(1-octyl-4(1H)-pyridinylidene)- [ACD/Index Name]
N-(1-Octyl-4(1H)-pyridinylidene)-1-octanamine
N-(1-Octylpyridin-4(1H)-ylidene)octan-1-amine
N,1-Dioctyl-4(1H)-pyridinimin [German] [ACD/IUPAC Name]
N,1-Dioctyl-4(1H)-pyridinimine [ACD/IUPAC Name]
N,1-Dioctyl-4(1H)-pyridinimine [French] [ACD/IUPAC Name]
pirtenidina [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6076 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 398.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 194.9±27.9 °C
Index of Refraction: 1.493
Molar Refractivity: 103.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.36
ACD/LogD (pH 5.5): 5.48
ACD/BCF (pH 5.5): 2861.17
ACD/KOC (pH 5.5): 2801.35
ACD/LogD (pH 7.4): 5.48
ACD/BCF (pH 7.4): 2861.21
ACD/KOC (pH 7.4): 2801.39
Polar Surface Area: 16 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 32.4±7.0 dyne/cm
Molar Volume: 355.9±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) =  8.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-006  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  0.001145
       log Kow used: 8.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011114 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.711E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.10  (KowWin est)
  Log Kaw used:  -1.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6075
   Biowin2 (Non-Linear Model)     :   0.4874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8371  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3970
   Biowin6 (MITI Non-Linear Model):   0.2068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9636
 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):  0.00243 Pa (1.82E-005 mm Hg)
  Log Koa (Koawin est  ): 9.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00124 
       Octanol/air (Koa) model:  0.00238 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0427 
       Mackay model           :  0.09 
       Octanol/air (Koa) model:  0.16 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.2755 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.791 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0664 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.964E+006
      Log Koc:  6.293 

 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 = 1.797 (BCF = 62.6)
       log Kow used: 8.10 (estimated)

 Volatilization from Water:
    Henry LC:  0.000318 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.107  hours
    Half-Life from Model Lake :      205.4  hours   (8.557 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.059           1.55         1000       
   Water     3.78            360          1000       
   Soil      28.1            720          1000       
   Sediment  68              3.24e+003    0          
     Persistence Time: 1.23e+003 hr




                    

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