ChemSpider 2D Image | piritramide | C27H34N4O

piritramide

  • Molecular FormulaC27H34N4O
  • Average mass430.585 Da
  • Monoisotopic mass430.273254 Da
  • ChemSpider ID8967

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

(1,4'-Bipiperidine)-4'-carboxamide, 1'-(3-cyano-3,3-diphenylpropyl)-
[1,4'-Bipiperidine]-4'-carboxamide, 1'-(3-cyano-3,3-diphenylpropyl)- [ACD/Index Name]
1-(3,3-Diphenyl-3-cyanopropyl)-4-piperidino-4-piperidinecarboxamide
1'-(3-Cyan-3,3-diphenylpropyl)-1,4'-bipiperidin-4'-carboxamid [German] [ACD/IUPAC Name]
1'-(3-Cyano-3,3-diphenylpropyl)[1,4'-bipiperidine]-4'-carboxamide
1'-(3-Cyano-3,3-diphenylpropyl)-1,4'-bipiperidine-4'-carboxamide [ACD/IUPAC Name]
1'-(3-Cyano-3,3-diphénylpropyl)-1,4'-bipipéridine-4'-carboxamide [French] [ACD/IUPAC Name]
302-41-0 [RN]
Dipidolor [Trade name]
Piridolan [Trade name]
More...

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

A 65 [DBID]
BRN 0501362 [DBID]
DEA No. 9642 [DBID]
R 3365 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 642.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 342.3±31.5 °C
Index of Refraction: 1.590
Molar Refractivity: 126.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 4.42
ACD/KOC (pH 5.5): 25.20
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 226.69
ACD/KOC (pH 7.4): 1292.30
Polar Surface Area: 73 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 374.2±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) =  3.57
    Log Kow (Exper. database match) =  3.91
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-012  (Modified Grain method)
    MP  (exp database):  149.5 deg C
    Subcooled liquid VP: 3.13E-011 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):  0.4911
       log Kow used: 3.91 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  497.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.961E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (exp database)
  Log Kaw used:  -16.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5375
   Biowin2 (Non-Linear Model)     :   0.4839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2212  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4936  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0465
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.0960
 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):  4.17E-009 Pa (3.13E-011 mm Hg)
  Log Koa (Koawin est  ): 20.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  719 
       Octanol/air (Koa) model:  1.75E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.6246 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.386E+006
      Log Koc:  6.642 

 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 = 2.311 (BCF = 204.5)
       log Kow used: 3.91 (expkow database)

 Volatilization from Water:
    Henry LC:  2.78E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.37E+015  hours   (1.821E+014 days)
    Half-Life from Model Lake : 4.768E+016  hours   (1.986E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       1.03e-009       1.22         1000       
   Water     4.15            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.4             3.89e+004    0          
     Persistence Time: 8.04e+003 hr




                    

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