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ChemSpider 2D Image | N-Heptyl-N'-(4-isopropylphenyl)-3-methylpentanediamide | C22H36N2O2

N-Heptyl-N'-(4-isopropylphenyl)-3-methylpentanediamide

  • Molecular FormulaC22H36N2O2
  • Average mass360.533 Da
  • Monoisotopic mass360.277679 Da
  • ChemSpider ID3735801

More details:






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

N-Heptyl-N'-(4-isopropylphenyl)-3-methylpentandiamid [German] [ACD/IUPAC Name]
N-Heptyl-N'-(4-isopropylphenyl)-3-methylpentanediamide [ACD/IUPAC Name]
N-Heptyl-N'-(4-isopropylphényl)-3-méthylpentanediamide [French] [ACD/IUPAC Name]
Pentanediamide, N1-heptyl-3-methyl-N5-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
3-Methyl-pentanedioic acid heptylamide (4-isopropyl-phenyl)-amide
755001-69-5 [RN]
N-heptyl-3-methyl-N'-(4-propan-2-ylphenyl)pentanediamide
N-heptyl-3-methyl-N'-[4-(propan-2-yl)phenyl]pentanediamide
N-HEPTYL-3-METHYL-N`-[4-(PROPAN-2-YL)PHENYL]PENTANEDIAMIDE
N-HEPTYL-N`-(4-ISOPROPYLPHENYL)-3-METHYLPENTANEDIAMIDE

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 567.3±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 167.7±28.3 °C
    Index of Refraction: 1.518
    Molar Refractivity: 109.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 5.22
    ACD/LogD (pH 5.5): 5.47
    ACD/BCF (pH 5.5): 8440.90
    ACD/KOC (pH 5.5): 22495.50
    ACD/LogD (pH 7.4): 5.47
    ACD/BCF (pH 7.4): 8441.16
    ACD/KOC (pH 7.4): 22496.21
    Polar Surface Area: 58 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 37.8±3.0 dyne/cm
    Molar Volume: 360.5±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) =  5.37
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  550.64  (Adapted Stein & Brown method)
        Melting Pt (deg C):  236.25  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.38E-012  (Modified Grain method)
        Subcooled liquid VP: 1.4E-009 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):  0.1378
           log Kow used: 5.37 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.46761 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.12E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.541E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.37  (KowWin est)
      Log Kaw used:  -8.479  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.849
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1593
       Biowin2 (Non-Linear Model)     :   0.9966
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5175  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.9390  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2622
       Biowin6 (MITI Non-Linear Model):   0.1241
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3567
     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):  1.87E-007 Pa (1.4E-009 mm Hg)
      Log Koa (Koawin est  ): 13.849
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  16.1 
           Octanol/air (Koa) model:  17.3 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  43.8512 E-12 cm3/molecule-sec
          Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.927 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    :  5.042E+004
          Log Koc:  4.703 
    
     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 = 3.438 (BCF = 2739)
           log Kow used: 5.37 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.369E+007  hours   (5.705E+005 days)
        Half-Life from Model Lake : 1.494E+008  hours   (6.223E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              86.41  percent
        Total biodegradation:        0.73  percent
        Total sludge adsorption:    85.67  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       0.0879          5.85         1000       
       Water     7.47            900          1000       
       Soil      55.4            1.8e+003     1000       
       Sediment  37              8.1e+003     0          
         Persistence Time: 2.01e+003 hr
    
    
    
    
                        

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