ChemSpider 2D Image | Adipamide | C6H12N2O2

Adipamide

  • Molecular FormulaC6H12N2O2
  • Average mass144.172 Da
  • Monoisotopic mass144.089874 Da
  • ChemSpider ID11858

More details:






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

Adipamid [German] [ACD/IUPAC Name]
Adipamide [ACD/IUPAC Name] [Wiki]
Adipamide [French] [ACD/IUPAC Name]
Adipinamid
Hexandiamid
Hexanediamide [ACD/Index Name]
Hexanediimidic acid [ACD/Index Name] [ACD/IUPAC Name]
1, 4-Butanedicarboxamide
1,2-Ethylenebisacetamide
1,4-Butanedicarboxamide
More...

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

292893_ALDRICH [DBID]
AI3-15470 [DBID]
BRN 1762331 [DBID]
CCRIS 5883 [DBID]
HSDB 5510 [DBID]
NCGC00091227-01 [DBID]
NCI-C02095 [DBID]
NSC 7623 [DBID]
NSC7623 [DBID]
ZINC01683672 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      224-228 °C Alfa Aesar
      220 °C Oxford University Chemical Safety Data (No longer updated) More details
      222-225 °C Merck Millipore 1970, 800087
      220 °C Jean-Claude Bradley Open Melting Point Dataset 15577
      226 °C Jean-Claude Bradley Open Melting Point Dataset 6338
      224-228 °C Alfa Aesar B24252
  • Miscellaneous
    • Appearance:

      powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-MUS LD50 6000 mg kg-1 Risk phrases Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-37 Alfa Aesar B24252
      36/37/38 Alfa Aesar B24252
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B24252
      H315-H319-H335 Alfa Aesar B24252
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B24252
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar B24252
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B24252
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 478.7±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 243.3±24.0 °C
Index of Refraction: 1.484
Molar Refractivity: 37.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.86
ACD/LogD (pH 5.5): -1.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.10
ACD/LogD (pH 7.4): -1.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.10
Polar Surface Area: 86 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 129.2±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) =  -1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-006  (Modified Grain method)
    Subcooled liquid VP: 4.02E-005 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):  1.079e+005
       log Kow used: -1.68 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4400 mg/L (12 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  4400.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.534E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.68  (KowWin est)
  Log Kaw used:  -9.589  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0992
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7721  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0506  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7341
   Biowin6 (MITI Non-Linear Model):   0.8645
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1957
 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):  0.00536 Pa (4.02E-005 mm Hg)
  Log Koa (Koawin est  ): 7.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00056 
       Octanol/air (Koa) model:  1.99E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0198 
       Mackay model           :  0.0429 
       Octanol/air (Koa) model:  0.00159 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6840 E-12 cm3/molecule-sec
      Half-Life =     0.728 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.741 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0313 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.89
      Log Koc:  1.461 

 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: -1.68 (estimated)

 Volatilization from Water:
    Henry LC:  6.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.116E+008  hours   (4.649E+006 days)
    Half-Life from Model Lake : 1.217E+009  hours   (5.072E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000152        17.5         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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