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Search term: MF = 'C_{23}H_{39}N_{3}O_{2}'
ChemSpider 2D Image | N,N,N',N'-Tetrabutyl-3,5-pyridinedicarboxamide | C23H39N3O2

N,N,N',N'-Tetrabutyl-3,5-pyridinedicarboxamide

  • Molecular FormulaC23H39N3O2
  • Average mass389.575 Da
  • Monoisotopic mass389.304230 Da
  • ChemSpider ID3402880

More details:

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

3,5-Pyridinedicarboxamide, N3,N3,N5,N5-tetrabutyl- [ACD/Index Name]
N,N,N',N'-Tetrabutyl-3,5-pyridindicarboxamid [German] [ACD/IUPAC Name]
N,N,N',N'-Tetrabutyl-3,5-pyridinedicarboxamide [ACD/IUPAC Name]
N,N,N',N'-Tétrabutyl-3,5-pyridinedicarboxamide [French] [ACD/IUPAC Name]
[5-(N,N-dibutylcarbamoyl)(3-pyridyl)]-N,N-dibutylcarboxamide
3,5-PYRIDINEDICARBOXAMIDE, N,N,N',N'-TETRABUTYL-
393525-13-8 [RN]
N3,N3,N5,N5-TETRABUTYLPYRIDINE-3,5-DICARBOXAMIDE
ST50982437

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 556.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 290.4±25.9 °C
Index of Refraction: 1.508
Molar Refractivity: 116.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 702.93
ACD/KOC (pH 5.5): 3795.06
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 704.07
ACD/KOC (pH 7.4): 3801.20
Polar Surface Area: 54 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 391.3±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-010  (Modified Grain method)
    Subcooled liquid VP: 1.34E-008 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):  0.9784
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9406 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.078E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -10.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2615
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2090  (weeks       )
   Biowin4 (Primary Survey Model) :   4.7541  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3922
   Biowin6 (MITI Non-Linear Model):   0.1398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2222
 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):  1.79E-006 Pa (1.34E-008 mm Hg)
  Log Koa (Koawin est  ): 14.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68 
       Octanol/air (Koa) model:  67.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.8230 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.146 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.884E+004
      Log Koc:  4.949 

 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 = 1.510 (BCF = 32.34)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.822E+008  hours   (3.676E+007 days)
    Half-Life from Model Lake : 9.624E+009  hours   (4.01E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.00212         4.29         1000       
   Water     15.5            360          1000       
   Soil      81.7            720          1000       
   Sediment  2.85            3.24e+003    0          
     Persistence Time: 801 hr

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