ChemSpider 2D Image | Sterisol | C22H45N3

Sterisol

  • Molecular FormulaC22H45N3
  • Average mass351.613 Da
  • Monoisotopic mass351.361359 Da
  • ChemSpider ID20924

More details:

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

1H-Imidazo(1,5-c)imidazole, 2,6-bis(2-ethylhexyl)hexahydro-7a-methyl-
1H-Imidazo[1,5-c]imidazole, 2,6-bis(2-ethylhexyl)hexahydro-7a-methyl- [ACD/Index Name]
2,6-Bis(2-ethylhexyl)-7a-methylhexahydro-1H-imidazo[1,5-c]imidazol [German] [ACD/IUPAC Name]
2,6-Bis(2-ethylhexyl)-7a-methylhexahydro-1H-imidazo[1,5-c]imidazole [ACD/IUPAC Name]
2,6-Bis(2-éthylhexyl)-7a-méthylhexahydro-1H-imidazo[1,5-c]imidazole [French] [ACD/IUPAC Name]
2,6-Bis(2-ethylhexyl)-hexahydro-7a-methyl-1H-imidazo(1,5-c)imidazole
2,6-Bis(2-ethylhexyl)hexahydro-7a-methyl-1H-imidazo[1,5-c]imidazole
3,7-Bis(2-ethylhexyl)-5-methyl-1,3,7-triazabicyclo[3.3.0]octane
5980-31-4 [RN]
Sterisol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

W 4701 [DBID]
NSC356715 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 397.7±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 160.8±9.6 °C
Index of Refraction: 1.509
Molar Refractivity: 111.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.89
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 418.66
ACD/KOC (pH 5.5): 773.89
ACD/LogD (pH 7.4): 5.99
ACD/BCF (pH 7.4): 18451.40
ACD/KOC (pH 7.4): 34107.49
Polar Surface Area: 10 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 37.5±5.0 dyne/cm
Molar Volume: 373.2±5.0 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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.47E-007  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  4.159
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.751 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.422E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -3.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0027
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0423  (months      )
   Biowin4 (Primary Survey Model) :   2.8611  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0470
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.3079
 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):  0.00221 Pa (1.66E-005 mm Hg)
  Log Koa (Koawin est  ): 8.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  3.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0467 
       Mackay model           :  0.0978 
       Octanol/air (Koa) model:  0.00298 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.7482 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.128 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0722 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.078E+005
      Log Koc:  5.907 

 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 = 2.061 (BCF = 115.1)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       91.9  hours   (3.829 days)
    Half-Life from Model Lake :       1160  hours   (48.33 days)

 Removal In Wastewater Treatment:
    Total removal:              73.61  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.81  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0218          0.871        1000       
   Water     9.37            1.44e+003    1000       
   Soil      68.6            2.88e+003    1000       
   Sediment  22              1.3e+004     0          
     Persistence Time: 2.02e+003 hr

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