ChemSpider 2D Image | Dimethyl (1Z,6Z)-hexanediimidate | C8H16N2O2

Dimethyl (1Z,6Z)-hexanediimidate

  • Molecular FormulaC8H16N2O2
  • Average mass172.225 Da
  • Monoisotopic mass172.121185 Da
  • ChemSpider ID23978

  • Double-bond stereo - Double-bond stereo

More details:

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

(1Z,6Z)-Hexanediimidate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl (1Z,6Z)-hexanediimidate [ACD/IUPAC Name]
Dimethyl-(1Z,6Z)-hexandiimidat [German] [ACD/IUPAC Name]
Hexanediimidic acid, dimethyl ester, (1Z,6Z)- [ACD/Index Name]
13139-70-3 [RN]
14620-72-5 [RN]
Dimethyl adipinamidate
Hexanediimidic acid, dimethyl ester (9CI)

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

BRN 2437645 [DBID]
NSC340006 [DBID]
ZINC04521108 [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: 207.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.6±3.0 kJ/mol
Flash Point: 79.3±30.1 °C
Index of Refraction: 1.462
Molar Refractivity: 45.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -0.06
ACD/LogD (pH 5.5): -2.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.85
Polar Surface Area: 66 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 33.9±7.0 dyne/cm
Molar Volume: 166.1±7.0 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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00235  (Modified Grain method)
    Subcooled liquid VP: 0.00608 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):  286.8
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1382.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters (imidic)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.857E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -5.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6656
   Biowin2 (Non-Linear Model)     :   0.6372
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8186  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5993  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3982
   Biowin6 (MITI Non-Linear Model):   0.3341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7809
 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):  0.811 Pa (0.00608 mm Hg)
  Log Koa (Koawin est  ): 8.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.7E-006 
       Octanol/air (Koa) model:  8.39E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000134 
       Mackay model           :  0.000296 
       Octanol/air (Koa) model:  0.00667 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5270 E-12 cm3/molecule-sec
      Half-Life =     0.854 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.246 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.39
      Log Koc:  1.127 

 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 = 1.392 (BCF = 24.68)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.049E+004  hours   (853.8 days)
    Half-Life from Model Lake : 2.236E+005  hours   (9319 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       0.465           20.5         1000       
   Water     20              360          1000       
   Soil      79.3            720          1000       
   Sediment  0.202           3.24e+003    0          
     Persistence Time: 644 hr

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