ChemSpider 2D Image | N-[4-(Diethylamino)phenyl]heptanamide | C17H28N2O

N-[4-(Diethylamino)phenyl]heptanamide

  • Molecular FormulaC17H28N2O
  • Average mass276.417 Da
  • Monoisotopic mass276.220154 Da
  • ChemSpider ID1379823

More details:

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

Heptanamide, N-[4-(diethylamino)phenyl]- [ACD/Index Name]
N-[4-(Diethylamino)phenyl]heptanamid [German] [ACD/IUPAC Name]
N-[4-(Diethylamino)phenyl]heptanamide [ACD/IUPAC Name]
N-[4-(Diéthylamino)phényl]heptanamide [French] [ACD/IUPAC Name]
353472-49-8 [RN]
AC1LX1H1
AGN-PC-0K8RYW
AKOS003269484
Heptanoic acid (4-diethylamino-phenyl)-amide
MCULE-6377678612
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12163516 [DBID]
ZINC02083887 [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: 447.6±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 224.5±24.0 °C
    Index of Refraction: 1.545
    Molar Refractivity: 87.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.87
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 22.11
    ACD/KOC (pH 5.5): 87.10
    ACD/LogD (pH 7.4): 4.25
    ACD/BCF (pH 7.4): 785.79
    ACD/KOC (pH 7.4): 3095.30
    Polar Surface Area: 32 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 39.4±3.0 dyne/cm
    Molar Volume: 276.1±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.99E-008  (Modified Grain method)
    Subcooled liquid VP: 2.46E-006 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):  1.58
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.137 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.070E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -7.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7293
   Biowin2 (Non-Linear Model)     :   0.8015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5776  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6354  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3116
   Biowin6 (MITI Non-Linear Model):   0.1344
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5629
 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):  0.000328 Pa (2.46E-006 mm Hg)
  Log Koa (Koawin est  ): 12.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00915 
       Octanol/air (Koa) model:  0.432 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.248 
       Mackay model           :  0.423 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.8567 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.236 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.335 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8868
      Log Koc:  3.948 

 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 = 2.931 (BCF = 852.2)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  7.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.365E+006  hours   (5.689E+004 days)
    Half-Life from Model Lake : 1.489E+007  hours   (6.206E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       0.00617         2.47         1000       
   Water     9.68            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  11.7            8.1e+003     0          
     Persistence Time: 1.98e+003 hr

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