ChemSpider 2D Image | 1,1'-decane-1,10-diyldiguanidine | C12H28N6

1,1'-decane-1,10-diyldiguanidine

  • Molecular FormulaC12H28N6
  • Average mass256.391 Da
  • Monoisotopic mass256.237549 Da
  • ChemSpider ID60335

More details:






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

1,1'-decane-1,10-diyldiguanidine
2,2'-(1,10-Decandiyl)diguanidin [German] [ACD/IUPAC Name]
2,2'-(1,10-Decanediyl)diguanidine [ACD/IUPAC Name]
2,2'-(1,10-Décanediyl)diguanidine [French] [ACD/IUPAC Name]
203-848-1 [EINECS]
Guanidine, N'',N'''''-1,10-decanediylbis- [ACD/Index Name]
1,10-bis(guanidino)decane
1,1'-decamethylenediguanidine
1,1'-Decamethylenediguanidine dihydrochloride
111-23-9 [RN]
More...

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

NCGC00024699-01 [DBID]
NSC27501 [DBID]
NSC526487 [DBID]
Tocris-0635 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 462.2±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 233.3±30.4 °C
Index of Refraction: 1.557
Molar Refractivity: 71.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 8
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 1.52
ACD/LogD (pH 5.5): -1.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 129 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 48.2±7.0 dyne/cm
Molar Volume: 222.4±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.46E-007  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  1327
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.151E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -16.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6255
   Biowin2 (Non-Linear Model)     :   0.3470
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6326  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4778  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4435
   Biowin6 (MITI Non-Linear Model):   0.3586
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0960
 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):  0.00175 Pa (1.31E-005 mm Hg)
  Log Koa (Koawin est  ): 18.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00172 
       Octanol/air (Koa) model:  3.45E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0584 
       Mackay model           :  0.121 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.6020 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.315 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0896 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.166E+004
      Log Koc:  4.713 

 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 = 0.396 (BCF = 2.489)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.58E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.047E+015  hours   (8.529E+013 days)
    Half-Life from Model Lake : 2.233E+016  hours   (9.304E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       5.78e-012       2.63         1000       
   Water     34.4            900          1000       
   Soil      65.5            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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