ChemSpider 2D Image | 2-allyl-6-((1-(2-morpholinoethyl)-1H-benzo[d]imidazol-2-ylamino)methyl)phenol | C23H28N4O2

2-allyl-6-((1-(2-morpholinoethyl)-1H-benzo[d]imidazol-2-ylamino)methyl)phenol

  • Molecular FormulaC23H28N4O2
  • Average mass392.494 Da
  • Monoisotopic mass392.221222 Da
  • ChemSpider ID932157

More details:

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

2-allyl-6-((1-(2-morpholinoethyl)-1H-benzo[d]imidazol-2-ylamino)methyl)phenol
2-Allyl-6-[({1-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-2-yl}amino)methyl]phenol [ACD/IUPAC Name]
2-Allyl-6-[({1-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-2-yl}amino)methyl]phenol [German] [ACD/IUPAC Name]
2-Allyl-6-[({1-[2-(4-morpholinyl)éthyl]-1H-benzimidazol-2-yl}amino)méthyl]phénol [French] [ACD/IUPAC Name]
Phenol, 2-[[[1-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-2-yl]amino]methyl]-6-(2-propen-1-yl)- [ACD/Index Name]
2-[({1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazol-2-yl}amino)methyl]-6-(prop-2-en-1-yl)phenol

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

BAS 08933002 [DBID]
MLS000064785 [DBID]
SMR000077648 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 598.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 315.5±32.9 °C
Index of Refraction: 1.628
Molar Refractivity: 114.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 3.45
ACD/KOC (pH 5.5): 23.55
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 210.23
ACD/KOC (pH 7.4): 1434.98
Polar Surface Area: 63 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 47.9±7.0 dyne/cm
Molar Volume: 322.5±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-014  (Modified Grain method)
    Subcooled liquid VP: 1.36E-011 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):  110.5
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1452.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.070E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -16.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0552
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9149  (months      )
   Biowin4 (Primary Survey Model) :   2.8465  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4899
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1389
 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):  1.81E-009 Pa (1.36E-011 mm Hg)
  Log Koa (Koawin est  ): 20.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+003 
       Octanol/air (Koa) model:  7.18E+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 = 438.1796 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.575 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  3.011E+005
      Log Koc:  5.479 

 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 = 2.074 (BCF = 118.6)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.483E+015  hours   (1.451E+014 days)
    Half-Life from Model Lake :   3.8E+016  hours   (1.583E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       1.79e-007       0.571        1000       
   Water     9.03            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1               1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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