ChemSpider 2D Image | 2-{10-[(2S)-Tetrahydro-2-furanyl]decyl}-1H-benzimidazole | C21H32N2O

2-{10-[(2S)-Tetrahydro-2-furanyl]decyl}-1H-benzimidazole

  • Molecular FormulaC21H32N2O
  • Average mass328.492 Da
  • Monoisotopic mass328.251465 Da
  • ChemSpider ID5421305
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1H-Benzimidazole, 2-[10-[(2S)-tetrahydro-2-furanyl]decyl]- [ACD/Index Name]
2-{10-[(2S)-Tetrahydro-2-furanyl]decyl}-1H-benzimidazol [German] [ACD/IUPAC Name]
2-{10-[(2S)-Tetrahydro-2-furanyl]decyl}-1H-benzimidazole [ACD/IUPAC Name]
2-{10-[(2S)-Tétrahydro-2-furanyl]décyl}-1H-benzimidazole [French] [ACD/IUPAC Name]
2-{10-[(2S)-Tetrahydrofuran-2-yl]decyl}-1H-benzimidazole
1212350-31-6 [RN]
2-[10-[(2S)-oxolan-2-yl]decyl]-1H-benzimidazole
AC1OEZHV
c21h32n2o
MolPort-002-560-967
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03901280 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 513.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 181.8±12.9 °C
Index of Refraction: 1.555
Molar Refractivity: 101.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 1999.12
ACD/KOC (pH 5.5): 5135.67
ACD/LogD (pH 7.4): 5.52
ACD/BCF (pH 7.4): 9161.09
ACD/KOC (pH 7.4): 23534.50
Polar Surface Area: 38 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 315.7±3.0 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) =  6.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-010  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  0.0151
       log Kow used: 6.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01733 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.88E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.435E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.72  (KowWin est)
  Log Kaw used:  -6.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2985
   Biowin2 (Non-Linear Model)     :   0.0109
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3897  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2299
   Biowin6 (MITI Non-Linear Model):   0.0942
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0114
 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):  1.53E-006 Pa (1.15E-008 mm Hg)
  Log Koa (Koawin est  ): 13.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96 
       Octanol/air (Koa) model:  4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.7419 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.046 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.37E+004
      Log Koc:  4.730 

 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 = 2.977 (BCF = 949)
       log Kow used: 6.72 (estimated)

 Volatilization from Water:
    Henry LC:  7.88E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.347E+005  hours   (5611 days)
    Half-Life from Model Lake : 1.469E+006  hours   (6.122E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.67  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  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       0.0296          2.09         1000       
   Water     2.33            900          1000       
   Soil      31              1.8e+003     1000       
   Sediment  66.7            8.1e+003     0          
     Persistence Time: 3.01e+003 hr




                    

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