ChemSpider 2D Image | Dodecanamidine | C12H26N2

Dodecanamidine

  • Molecular FormulaC12H26N2
  • Average mass198.348 Da
  • Monoisotopic mass198.209595 Da
  • ChemSpider ID369091

More details:

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

(1E)-Dodecanimidamid [German] [ACD/IUPAC Name]
(1E)-Dodecanimidamide [ACD/IUPAC Name]
(1E)-Dodécanimidamide [French] [ACD/IUPAC Name]
100392-19-6 [RN]
Dodecanamidine
Dodecanimidamide, (1E)- [ACD/Index Name]
73213-58-8 [RN]
dodecanimidamide [ACD/Index Name] [ACD/IUPAC Name]
DODECANIMIDAMIDE|DODECANIMIDAMIDE
MFCD05662928

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

NCIOpen2_004718 [DBID]
NSC83679 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 284.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.4±3.0 kJ/mol
Flash Point: 126.1±22.6 °C
Index of Refraction: 1.475
Molar Refractivity: 61.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 7.66
ACD/KOC (pH 5.5): 40.40
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 7.67
ACD/KOC (pH 7.4): 40.44
Polar Surface Area: 50 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 33.2±7.0 dyne/cm
Molar Volume: 218.4±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000557  (Modified Grain method)
    Subcooled liquid VP: 0.00172 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):  402.8
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.609E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -3.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7615
   Biowin2 (Non-Linear Model)     :   0.8845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0592  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8306  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6166
   Biowin6 (MITI Non-Linear Model):   0.7528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6987
 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):  0.229 Pa (0.00172 mm Hg)
  Log Koa (Koawin est  ): 6.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-005 
       Octanol/air (Koa) model:  2.87E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000472 
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  2.3E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.0335 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.664 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000759 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.256E+004
      Log Koc:  4.099 

 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 = 1.143 (BCF = 13.91)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      162.2  hours   (6.757 days)
    Half-Life from Model Lake :       1887  hours   (78.64 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.71  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.755           7.33         1000       
   Water     28              360          1000       
   Soil      71.1            720          1000       
   Sediment  0.164           3.24e+003    0          
     Persistence Time: 436 hr

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