ChemSpider 2D Image | N,N'-Diheptyl-2-hydroxy-N,N',2-trimethylsuccinamide | C21H42N2O3

N,N'-Diheptyl-2-hydroxy-N,N',2-trimethylsuccinamide

  • Molecular FormulaC21H42N2O3
  • Average mass370.570 Da
  • Monoisotopic mass370.319550 Da
  • ChemSpider ID533821

More details:

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

Butanediamide, N1,N4-diheptyl-2-hydroxy-N1,N4,2-trimethyl- [ACD/Index Name]
N,N'-Diheptyl-2-hydroxy-N,N',2-trimethylsuccinamid [German] [ACD/IUPAC Name]
N,N'-Diheptyl-2-hydroxy-N,N',2-trimethylsuccinamide [ACD/IUPAC Name]
N,N'-Diheptyl-2-hydroxy-N,N',2-triméthylsuccinamide [French] [ACD/IUPAC Name]
N1,N4-Diheptyl-2-hydroxy-2,N1,N4-trimethyl-succinamide

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

Density: 1.0±0.1 g/cm3
Boiling Point: 501.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.7±6.0 kJ/mol
Flash Point: 257.1±28.7 °C
Index of Refraction: 1.480
Molar Refractivity: 108.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 5.69
ACD/BCF (pH 5.5): 12467.16
ACD/KOC (pH 5.5): 29739.84
ACD/LogD (pH 7.4): 5.69
ACD/BCF (pH 7.4): 12467.12
ACD/KOC (pH 7.4): 29739.74
Polar Surface Area: 61 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 381.5±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-011  (Modified Grain method)
    Subcooled liquid VP: 7.5E-010 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):  0.9941
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.864 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.905E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -7.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0244
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6564  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1086  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5750
   Biowin6 (MITI Non-Linear Model):   0.4204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3293
 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):  1E-007 Pa (7.5E-010 mm Hg)
  Log Koa (Koawin est  ): 11.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30 
       Octanol/air (Koa) model:  0.233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.949 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.8745 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.218 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3179
      Log Koc:  3.502 

 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 = 1.609 (BCF = 40.62)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.189E+006  hours   (9.119E+004 days)
    Half-Life from Model Lake : 2.387E+007  hours   (9.948E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.132           4.44         1000       
   Water     14.7            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  6.99            8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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