ChemSpider 2D Image | (1Z,2Z)-N'~1~,N'~2~-Di-sec-butylethanediimidamide | C10H22N4

(1Z,2Z)-N'1,N'2-Di-sec-butylethanediimidamide

  • Molecular FormulaC10H22N4
  • Average mass198.309 Da
  • Monoisotopic mass198.184448 Da
  • ChemSpider ID376661

More details:

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

(1Z,2Z)-N'1,N'2-Di-sec-butylethandiimidamid [German] [ACD/IUPAC Name]
(1Z,2Z)-N'1,N'2-Di-sec-butylethanediimidamide [ACD/IUPAC Name]
(1Z,2Z)-N'1,N'2-Di-sec-butyléthanediimidamide [French] [ACD/IUPAC Name]
Ethanediimidamide, N'1,N'2-bis(1-methylpropyl)-, (1Z,2Z)- [ACD/Index Name]

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

NSC175730 [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: 316.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 145.4±23.2 °C
Index of Refraction: 1.511
Molar Refractivity: 57.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): -0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.92
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.97
Polar Surface Area: 77 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 33.4±7.0 dyne/cm
Molar Volume: 193.1±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00313  (Modified Grain method)
    Subcooled liquid VP: 0.00451 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):  76.9
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9085.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.062E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -8.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6531
   Biowin2 (Non-Linear Model)     :   0.5480
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7609  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5616  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1213
   Biowin6 (MITI Non-Linear Model):   0.0785
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2381
 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):  0.601 Pa (0.00451 mm Hg)
  Log Koa (Koawin est  ): 12.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.99E-006 
       Octanol/air (Koa) model:  0.425 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00018 
       Mackay model           :  0.000399 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.7392 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00029 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6834
      Log Koc:  3.835 

 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 = 1.792 (BCF = 61.93)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.352E+007  hours   (1.396E+006 days)
    Half-Life from Model Lake : 3.656E+008  hours   (1.523E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       0.00043         5.16         1000       
   Water     16.5            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.435           3.24e+003    0          
     Persistence Time: 779 hr

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