ChemSpider 2D Image | HMBA | C10H20N2O2

HMBA

  • Molecular FormulaC10H20N2O2
  • Average mass200.278 Da
  • Monoisotopic mass200.152481 Da
  • ChemSpider ID3490

More details:

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

3073-59-4 [RN]
Acetamide, N,N'-1,6-hexanediylbis- [ACD/Index Name]
hexamethylene bis(acetamide)
hexamethylene bisacetamide
HMBA
N-(6-acetamidohexyl)acetamide
N,N'-1,6-Hexandiyldiacetamid [German] [ACD/IUPAC Name]
N,N'-1,6-Hexanediyldiacetamide [ACD/IUPAC Name]
N,N'-1,6-Hexanediyldiacétamide [French] [ACD/IUPAC Name]
N,N'-diacetyl-1,6-hexanediamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LA133J59VU [DBID]
MFCD00008684 [DBID]
224235_ALDRICH [DBID]
AIDS126013 [DBID]
AIDS-126013 [DBID]
BRN 1775764 [DBID]
CCRIS 7677 [DBID]
MLS000069460 [DBID]
MLS000758275 [DBID]
NCI60_042129 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 456.7±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 193.2±24.2 °C
Index of Refraction: 1.454
Molar Refractivity: 55.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -0.73
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.02
ACD/LogD (pH 7.4): 0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.02
Polar Surface Area: 58 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 205.5±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) =  0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-007  (Modified Grain method)
    Subcooled liquid VP: 4.52E-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):  1357
       log Kow used: 0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9674e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.719E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (KowWin est)
  Log Kaw used:  -8.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0725
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6482  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9696  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6669
   Biowin6 (MITI Non-Linear Model):   0.7561
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3029
 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):  0.000603 Pa (4.52E-006 mm Hg)
  Log Koa (Koawin est  ): 8.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00498 
       Octanol/air (Koa) model:  0.000191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.152 
       Mackay model           :  0.285 
       Octanol/air (Koa) model:  0.015 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2765 E-12 cm3/molecule-sec
      Half-Life =     0.407 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.885 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.219 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  188.7
      Log Koc:  2.276 

 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: 0.23 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.549E+007  hours   (6.453E+005 days)
    Half-Life from Model Lake :  1.69E+008  hours   (7.04E+006 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       0.000909        9.77         1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 987 hr

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