ChemSpider 2D Image | (1S,2S)-1,2-Bis(6-ethoxy-1H-benzimidazol-2-yl)-1,2-ethanediol | C20H22N4O4

(1S,2S)-1,2-Bis(6-ethoxy-1H-benzimidazol-2-yl)-1,2-ethanediol

  • Molecular FormulaC20H22N4O4
  • Average mass382.413 Da
  • Monoisotopic mass382.164093 Da
  • ChemSpider ID2279253

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,2S)-1,2-Bis(6-ethoxy-1H-benzimidazol-2-yl)-1,2-ethandiol [German] [ACD/IUPAC Name]
(1S,2S)-1,2-Bis(6-ethoxy-1H-benzimidazol-2-yl)-1,2-ethanediol [ACD/IUPAC Name]
(1S,2S)-1,2-Bis(6-éthoxy-1H-benzimidazol-2-yl)-1,2-éthanediol [French] [ACD/IUPAC Name]
1,2-Ethanediol, 1,2-bis(6-ethoxy-1H-benzimidazol-2-yl)-, (1S,2S)- [ACD/Index Name]
1,2-Ethanediol, 1,2-bis(5-ethoxy-1H-benzimidazol-2-yl)-, (1S,2S)-

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

AIDS211517 [DBID]
AIDS-211517 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 751.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.9±3.0 kJ/mol
Flash Point: 408.0±32.9 °C
Index of Refraction: 1.714
Molar Refractivity: 106.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 8.60
ACD/KOC (pH 5.5): 146.40
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.27
ACD/KOC (pH 7.4): 208.85
Polar Surface Area: 116 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 73.1±3.0 dyne/cm
Molar Volume: 271.8±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-018  (Modified Grain method)
    Subcooled liquid VP: 1.17E-015 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):  10.86
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  267.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.155E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -18.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1468
   Biowin2 (Non-Linear Model)     :   0.9868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5578  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7091  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4166
   Biowin6 (MITI Non-Linear Model):   0.1522
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8441
 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):  1.56E-013 Pa (1.17E-015 mm Hg)
  Log Koa (Koawin est  ): 19.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E+007 
       Octanol/air (Koa) model:  1.24E+007 
   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 = 229.3302 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.560 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  39.03
      Log Koc:  1.591 

 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 = -0.044 (BCF = 0.9038)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.712E+016  hours   (1.963E+015 days)
    Half-Life from Model Lake :  5.14E+017  hours   (2.142E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.000395        1.12         1000       
   Water     28.9            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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