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Search term: MF = 'C_{19}H_{34}N_{2}O_{2}'
ChemSpider 2D Image | N,N'-Dicyclohexyl-N,N'-diethylmalonamide | C19H34N2O2

N,N'-Dicyclohexyl-N,N'-diethylmalonamide

  • Molecular FormulaC19H34N2O2
  • Average mass322.486 Da
  • Monoisotopic mass322.262024 Da
  • ChemSpider ID1786944

More details:

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

N,N'-Dicyclohexyl-N,N'-diethylmalonamid [German] [ACD/IUPAC Name]
N,N'-Dicyclohexyl-N,N'-diethylmalonamide [ACD/IUPAC Name]
N,N'-Dicyclohexyl-N,N'-diethyl-malonamide
N,N'-Dicyclohexyl-N,N'-diéthylmalonamide [French] [ACD/IUPAC Name]
Propanediamide, N1,N3-dicyclohexyl-N1,N3-diethyl- [ACD/Index Name]
112724-92-2 [RN]
MFCD03966846 [MDL number]
N,N'-dicyclohexyl-N,N'-diethylpropanediamide
N,N'-dicyclohexyl-N'',N'''-diethylpropanediamide

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

ZINC03276762 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 479.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 196.7±12.7 °C
Index of Refraction: 1.514
Molar Refractivity: 93.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 231.50
ACD/KOC (pH 5.5): 1714.46
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 227.74
ACD/KOC (pH 7.4): 1686.58
Polar Surface Area: 41 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 41.5±5.0 dyne/cm
Molar Volume: 311.7±5.0 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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-008  (Modified Grain method)
    Subcooled liquid VP: 6.69E-007 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):  0.8866
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  382.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.764E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -7.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0143
   Biowin2 (Non-Linear Model)     :   0.9784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3781  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7933  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3772
   Biowin6 (MITI Non-Linear Model):   0.1709
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5021
 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):  8.92E-005 Pa (6.69E-007 mm Hg)
  Log Koa (Koawin est  ): 12.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0336 
       Octanol/air (Koa) model:  0.807 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.548 
       Mackay model           :  0.729 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.7164 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.673 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.639 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1114
      Log Koc:  3.047 

 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 = 2.915 (BCF = 821.7)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.889E+006  hours   (1.204E+005 days)
    Half-Life from Model Lake : 3.151E+007  hours   (1.313E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.00585         3.35         1000       
   Water     9.66            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  11.1            8.1e+003     0          
     Persistence Time: 2e+003 hr

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