ChemSpider 2D Image | N,N'-dodecane-1,12-diyldiethanimidamide | C16H34N4

N,N'-dodecane-1,12-diyldiethanimidamide

  • Molecular FormulaC16H34N4
  • Average mass282.468 Da
  • Monoisotopic mass282.278351 Da
  • ChemSpider ID8101407

More details:

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

(1E,1'E)-N',N''-1,12-Dodecandiyldiethanimidamid [German] [ACD/IUPAC Name]
(1E,1'E)-N',N''-1,12-Dodecanediyldiethanimidamide [ACD/IUPAC Name]
(1E,1'E)-N',N''-1,12-Dodécanediyldiéthanimidamide [French] [ACD/IUPAC Name]
Ethanimidamide, N',N''-1,12-dodecanediylbis-, (1E,1'E)- [ACD/Index Name]
N,N'-dodecane-1,12-diyldiethanimidamide
1,12-bis(N,N'-acetamidinyl)dodecane
1,12-bis(N,N'-acetamidyl)dodecane
648441-29-6 [RN]
ETHANIMIDAMIDE, N,N''-1,12-DODECANEDIYLBIS-
N'-{12-[N'-(1-AMINOETHYLIDENE)AMINO]DODECYL}ETHANIMIDAMIDE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 431.9±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 215.0±30.4 °C
Index of Refraction: 1.501
Molar Refractivity: 85.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): -0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 77 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 35.4±7.0 dyne/cm
Molar Volume: 291.5±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) =  6.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-006  (Modified Grain method)
    Subcooled liquid VP: 3.03E-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):  0.06094
       log Kow used: 6.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7629 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.196E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.33  (KowWin est)
  Log Kaw used:  -8.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6131
   Biowin2 (Non-Linear Model)     :   0.2685
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5749  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4402  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4656
   Biowin6 (MITI Non-Linear Model):   0.3926
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9888
 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):  0.00404 Pa (3.03E-005 mm Hg)
  Log Koa (Koawin est  ): 14.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000743 
       Octanol/air (Koa) model:  95.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0261 
       Mackay model           :  0.0561 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.7627 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.184 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0411 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.114E+005
      Log Koc:  5.493 

 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 = 2.674 (BCF = 472)
       log Kow used: 6.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.289E+006  hours   (3.037E+005 days)
    Half-Life from Model Lake : 7.952E+007  hours   (3.313E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.37  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       0.00051         4.37         1000       
   Water     2.46            900          1000       
   Soil      44.4            1.8e+003     1000       
   Sediment  53.1            8.1e+003     0          
     Persistence Time: 3.68e+003 hr

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