ChemSpider 2D Image | IMINOCTADINE | C18H41N7

IMINOCTADINE

  • Molecular FormulaC18H41N7
  • Average mass355.565 Da
  • Monoisotopic mass355.342346 Da
  • ChemSpider ID3406

More details:

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

1,1'-(Iminodi-8,1-octandiyl)diguanidin [German] [ACD/IUPAC Name]
1,1'-(Iminodi-8,1-octanediyl)diguanidine [ACD/IUPAC Name]
1,1'-(Iminodi-8,1-octanediyl)diguanidine [French] [ACD/IUPAC Name]
1,1'-(iminodioctamethylene)diguanidine
1,1'-(Iminodioctan-8,1-diyl)diguanidin
1,1'-(Iminodioctane-8,1-diyl)diguanidine
13516-27-3 [RN]
236-855-3 [EINECS]
Guanidine, N,N'''-(iminodi-8,1-octanediyl)bis- [ACD/Index Name]
IMINOCTADINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1995978 [DBID]
C376JTX506 [DBID]
C10997 [DBID]
Caswell No. 471D [DBID]
EPA Pesticide Chemical Code 498200 [DBID]
MC 25 [DBID]
UNII:C376JTX506 [DBID]
UNII-C376JTX506 [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: 505.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 259.4±32.9 °C
Index of Refraction: 1.545
Molar Refractivity: 102.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 9
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 1.45
ACD/LogD (pH 5.5): -3.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 136 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 44.8±7.0 dyne/cm
Molar Volume: 323.6±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.11E-010  (Modified Grain method)
    Subcooled liquid VP: 7.27E-008 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):  20.14
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2668e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.116E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -19.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7321
   Biowin2 (Non-Linear Model)     :   0.2828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4378  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3780  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4782
   Biowin6 (MITI Non-Linear Model):   0.2401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4292
 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):  9.69E-006 Pa (7.27E-008 mm Hg)
  Log Koa (Koawin est  ): 22.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.309 
       Octanol/air (Koa) model:  1.04E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.918 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.6223 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.684 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.117E+006
      Log Koc:  6.326 

 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 = 1.513 (BCF = 32.57)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.586E+018  hours   (1.077E+017 days)
    Half-Life from Model Lake : 2.821E+019  hours   (1.175E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       5.8e-014        1.37         1000       
   Water     13.4            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.23            8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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