ChemSpider 2D Image | CRA_10656 | C18H20N4O2

CRA_10656

  • Molecular FormulaC18H20N4O2
  • Average mass324.377 Da
  • Monoisotopic mass324.158630 Da
  • ChemSpider ID20138879

More details:






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

1H-Benzimidazole-5-carboximidamide, 2-[2-hydroxy-3-(2-methylpropoxy)phenyl]- [ACD/Index Name]
2-[2-hydroxy-3-(2-methylpropoxy)phenyl]-1H-benzimidazole-5-carboximidamide
2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-ISOBUTOXYBENZENOLATE
2-{5-[Ammonio(imino)methyl]-1H-benzimidazol-2-yl}-6-isobutoxyphenolat [German] [ACD/IUPAC Name]
2-{5-[Ammonio(imino)methyl]-1H-benzimidazol-2-yl}-6-isobutoxyphenolate [ACD/IUPAC Name]
2-{5-[Ammonio(imino)méthyl]-1H-benzimidazol-2-yl}-6-isobutoxyphénolate [French] [ACD/IUPAC Name]
CRA_10656
2-(2-Hydroxy-3-isobutoxy-phenyl)-1H-benzoimidazole-5-carboxamidine
2-{5-[amino(iminio)methyl]-1H-1,3-benzodiazol-2-yl}-6-(2-methylpropoxy)benzenolate
2-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}-6-(2-methylpropoxy)benzen-1-olate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 559.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 292.2±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.50
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.65
Polar Surface Area: 113 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-014  (Modified Grain method)
    Subcooled liquid VP: 7.81E-012 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):  64.7
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  120.25 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Benzyl Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.504E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -16.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8408
   Biowin2 (Non-Linear Model)     :   0.8263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4806  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4965  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0554
   Biowin6 (MITI Non-Linear Model):   0.0191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2232
 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):  1.04E-009 Pa (7.81E-012 mm Hg)
  Log Koa (Koawin est  ): 18.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E+003 
       Octanol/air (Koa) model:  1.38E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.1913 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.017 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.562E+004
      Log Koc:  4.981 

 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 = 1.225 (BCF = 16.78)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.641E+014  hours   (3.184E+013 days)
    Half-Life from Model Lake : 8.336E+015  hours   (3.473E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       2.28e-006       2.03         1000       
   Water     16              900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.131           8.1e+003     0          
     Persistence Time: 1.65e+003 hr




                    

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