ChemSpider 2D Image | 3-[1-(3-Methylbutyl)-1H-benzimidazol-2-yl]-1-propanol | C15H22N2O

3-[1-(3-Methylbutyl)-1H-benzimidazol-2-yl]-1-propanol

  • Molecular FormulaC15H22N2O
  • Average mass246.348 Da
  • Monoisotopic mass246.173218 Da
  • ChemSpider ID2165928

More details:






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

1H-Benzimidazole-2-propanol, 1-(3-methylbutyl)- [ACD/Index Name]
3-[1-(3-Methylbutyl)-1H-benzimidazol-2-yl]-1-propanol [ACD/IUPAC Name]
3-[1-(3-Methylbutyl)-1H-benzimidazol-2-yl]-1-propanol [German] [ACD/IUPAC Name]
3-[1-(3-Méthylbutyl)-1H-benzimidazol-2-yl]-1-propanol [French] [ACD/IUPAC Name]
3-[1-(3-methylbutyl)-1H-benzimidazol-2-yl]propan-1-ol
3-[1-(3-Methyl-butyl)-1H-benzoimidazol-2-yl]-propan-1-ol
Propan-1-ol, 3-[1-(3-methylbutyl)-1H-benzoimidazol-2-yl]-
3-[1-(3-methylbutyl)benzimidazol-2-yl]propan-1-ol
305348-00-9 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)

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

A2992/0126078 [DBID]
BAS 02937141 [DBID]
BIM-0003111.P001 [DBID]
CBMicro_003155 [DBID]
MLS000525505 [DBID]
SMR000115979 [DBID]
ZINC01831126 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 425.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 211.4±24.0 °C
Index of Refraction: 1.563
Molar Refractivity: 74.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 29.94
ACD/KOC (pH 5.5): 290.63
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.15
ACD/KOC (pH 7.4): 846.06
Polar Surface Area: 38 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 38.5±7.0 dyne/cm
Molar Volume: 228.1±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-009  (Modified Grain method)
    Subcooled liquid VP: 3.74E-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):  15.93
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.925 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.276E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -7.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8437
   Biowin2 (Non-Linear Model)     :   0.7695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7399  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5532  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2654
   Biowin6 (MITI Non-Linear Model):   0.1723
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2443
 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):  4.99E-006 Pa (3.74E-008 mm Hg)
  Log Koa (Koawin est  ): 10.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.602 
       Octanol/air (Koa) model:  0.0191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.604 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.4599 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.265 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  596.3
      Log Koc:  2.775 

 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 = 1.528 (BCF = 33.72)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.312E+005  hours   (2.213E+004 days)
    Half-Life from Model Lake : 5.795E+006  hours   (2.415E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.0736          2.53         1000       
   Water     15.6            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  1.99            8.1e+003     0          
     Persistence Time: 1.24e+003 hr




                    

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