ChemSpider 2D Image | N,N'-Bis(2-hydroxycyclopentyl)hexanediamide | C16H28N2O4

N,N'-Bis(2-hydroxycyclopentyl)hexanediamide

  • Molecular FormulaC16H28N2O4
  • Average mass312.405 Da
  • Monoisotopic mass312.204895 Da
  • ChemSpider ID3397253

More details:






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

Hexanediamide, N1,N6-bis(2-hydroxycyclopentyl)- [ACD/Index Name]
N,N'-Bis(2-hydroxycyclopentyl)hexandiamid [German] [ACD/IUPAC Name]
N,N'-Bis(2-hydroxycyclopentyl)hexanediamide [ACD/IUPAC Name]
N,N'-Bis(2-hydroxycyclopentyl)hexanediamide [French] [ACD/IUPAC Name]
N-(2-hydroxycyclopentyl)-N'-(2-hydroxycyclopentyl)hexane-1,6-diamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 643.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.8±6.0 kJ/mol
Flash Point: 343.2±31.5 °C
Index of Refraction: 1.545
Molar Refractivity: 82.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -1.64
ACD/LogD (pH 5.5): -0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.11
ACD/LogD (pH 7.4): -0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.11
Polar Surface Area: 99 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 261.3±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) =  0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-015  (Modified Grain method)
    Subcooled liquid VP: 6.48E-013 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):  389.9
       log Kow used: 0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.61E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.121E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.14  (KowWin est)
  Log Kaw used:  -14.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3366
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7203  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0668  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7241
   Biowin6 (MITI Non-Linear Model):   0.4765
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4925
 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):  8.64E-011 Pa (6.48E-013 mm Hg)
  Log Koa (Koawin est  ): 14.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47E+004 
       Octanol/air (Koa) model:  109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.9421 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.294 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.14 (estimated)

 Volatilization from Water:
    Henry LC:  7.61E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.36E+013  hours   (5.666E+011 days)
    Half-Life from Model Lake : 1.483E+014  hours   (6.181E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00231         4.59         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 981 hr




                    

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