ChemSpider 2D Image | Adelmidrol | C13H26N2O4

Adelmidrol

  • Molecular FormulaC13H26N2O4
  • Average mass274.357 Da
  • Monoisotopic mass274.189270 Da
  • ChemSpider ID154047

More details:






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

1675-66-7 [RN]
1BUC3685QU
7140
Adelmidrol [INN] [Wiki]
N,N'-Bis(2-hydroxyethyl)nonandiamid [German] [ACD/IUPAC Name]
N,N'-Bis(2-hydroxyethyl)nonanediamide [ACD/IUPAC Name]
N,N'-Bis(2-hydroxyéthyl)nonanediamide [French] [ACD/IUPAC Name]
Nonanediamide, N1,N9-bis(2-hydroxyethyl)- [ACD/Index Name]
Adelmidrol [INN]
N,N'-bis(2-hydroxyethyl)azelaamide
More...

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

NSC27132 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 596.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.0±6.0 kJ/mol
Flash Point: 314.5±28.7 °C
Index of Refraction: 1.493
Molar Refractivity: 72.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: -1.35
ACD/LogD (pH 5.5): -0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.82
ACD/LogD (pH 7.4): -0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.82
Polar Surface Area: 99 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 250.0±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) =  -0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-014  (Modified Grain method)
    Subcooled liquid VP: 5.49E-012 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):  4233
       log Kow used: -0.82 (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 :   1.67E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.113E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.82  (KowWin est)
  Log Kaw used:  -14.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3547
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8044  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1217  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0150
   Biowin6 (MITI Non-Linear Model):   0.9573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2517
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.32E-010 Pa (5.49E-012 mm Hg)
  Log Koa (Koawin est  ): 13.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.1E+003 
       Octanol/air (Koa) model:  5.45 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6652 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.939 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: -0.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.807E+012  hours   (2.42E+011 days)
    Half-Life from Model Lake : 6.335E+013  hours   (2.64E+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       0.000955        5.88         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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