ChemSpider 2D Image | N''-Cyclododecylidenecarbonohydrazonic diamide | C13H26N4

N''-Cyclododecylidenecarbonohydrazonic diamide

  • Molecular FormulaC13H26N4
  • Average mass238.372 Da
  • Monoisotopic mass238.215744 Da
  • ChemSpider ID2095738

More details:

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

Carbonohydrazonic diamide, N''-cyclododecylidene- [ACD/Index Name]
Diamide N''-cyclododécylidènecarbonohydrazonique [French] [ACD/IUPAC Name]
N''-Cyclododecylidencarbonohydrazondiamid [German] [ACD/IUPAC Name]
N''-Cyclododecylidenecarbonohydrazonic diamide [ACD/IUPAC Name]
2-(cyclododecylideneamino)guanidine
37514-15-1 [RN]

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

ZINC04343031 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 405.9±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.8±3.0 kJ/mol
    Flash Point: 199.3±24.0 °C
    Index of Refraction: 1.559
    Molar Refractivity: 69.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 1.33
    ACD/BCF (pH 5.5): 2.01
    ACD/KOC (pH 5.5): 15.51
    ACD/LogD (pH 7.4): 1.45
    ACD/BCF (pH 7.4): 2.62
    ACD/KOC (pH 7.4): 20.20
    Polar Surface Area: 77 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 43.4±7.0 dyne/cm
    Molar Volume: 216.4±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-005  (Modified Grain method)
    Subcooled liquid VP: 8.5E-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):  2.434
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6534.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.765E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -7.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6341
   Biowin2 (Non-Linear Model)     :   0.4070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6724  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5038  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2200
   Biowin6 (MITI Non-Linear Model):   0.1475
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4841
 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):  0.0113 Pa (8.5E-005 mm Hg)
  Log Koa (Koawin est  ): 12.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000265 
       Octanol/air (Koa) model:  0.531 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00947 
       Mackay model           :  0.0207 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.5435 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.231 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.05E+004
      Log Koc:  4.782 

 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 = 2.953 (BCF = 897.3)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.453E+006  hours   (6.055E+004 days)
    Half-Life from Model Lake : 1.585E+007  hours   (6.606E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.00401         4.46         1000       
   Water     9.37            900          1000       
   Soil      78.5            1.8e+003     1000       
   Sediment  12.1            8.1e+003     0          
     Persistence Time: 2.05e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement