ChemSpider 2D Image | lauroguadine | C20H36N6O

lauroguadine

  • Molecular FormulaC20H36N6O
  • Average mass376.539 Da
  • Monoisotopic mass376.295074 Da
  • ChemSpider ID2302053

More details:

Featured data source
The Merck Index Online

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

1,1'-[4-(Dodecyloxy)-m-phenylene]diguanidine
135-43-3 [RN]
2,2'-[4-(Dodecyloxy)-1,3-phenylen]diguanidin [German] [ACD/IUPAC Name]
2,2'-[4-(Dodecyloxy)-1,3-phenylene]diguanidine [ACD/IUPAC Name]
2,2'-[4-(Dodécyloxy)-1,3-phénylène]diguanidine [French] [ACD/IUPAC Name]
2,4-Diguanidino-1-dodecyloxybenzene
2,4-Diguanidino-1-lauryloxybenzene
2,4-Diguanidinophenyl Dodecyl Ether
2,4-Diguanidinophenyl Lauryl Ether
Dodecyl 2,4-Diguanidinophenyl Ether
More...

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

3350 [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: 596.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 314.5±32.9 °C
Index of Refraction: 1.567
Molar Refractivity: 107.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 8
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 3.22
ACD/KOC (pH 5.5): 11.29
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 3.64
ACD/KOC (pH 7.4): 12.76
Polar Surface Area: 138 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 45.4±7.0 dyne/cm
Molar Volume: 328.1±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-010  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  5.918
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47878 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.038E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -17.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8086
   Biowin2 (Non-Linear Model)     :   0.8524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6073  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3558
   Biowin6 (MITI Non-Linear Model):   0.1281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6164
 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):  1.89E-006 Pa (1.42E-008 mm Hg)
  Log Koa (Koawin est  ): 22.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58 
       Octanol/air (Koa) model:  4.94E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.5265 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.562E+006
      Log Koc:  6.409 

 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 = 1.786 (BCF = 61.11)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.758E+016  hours   (1.149E+015 days)
    Half-Life from Model Lake : 3.008E+017  hours   (1.253E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       2.55e-011       1.92         1000       
   Water     9.93            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  7.97            8.1e+003     0          
     Persistence Time: 2e+003 hr

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