ChemSpider 2D Image | 1-(3-Heptyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)-3-phenoxy-2-propanol | C23H31N3O2

1-(3-Heptyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)-3-phenoxy-2-propanol

  • Molecular FormulaC23H31N3O2
  • Average mass381.511 Da
  • Monoisotopic mass381.241638 Da
  • ChemSpider ID20197855

More details:

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

1-(3-Heptyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)-3-phenoxy-2-propanol [German] [ACD/IUPAC Name]
1-(3-Heptyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)-3-phenoxy-2-propanol [ACD/IUPAC Name]
1-(3-Heptyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)-3-phénoxy-2-propanol [French] [ACD/IUPAC Name]
1-(3-heptyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)-3-phenoxypropan-2-ol
1H-Benzimidazole-1-ethanol, 3-heptyl-2,3-dihydro-2-imino-α-(phenoxymethyl)- [ACD/Index Name]
1-(3-Heptyl-2-imino-2,3-dihydro-benzoimidazol-1-yl)-3-phenoxy-propan-2-ol
1-(3-HEPTYL-2-IMINOBENZIMIDAZOL-1-YL)-3-PHENOXYPROPAN-2-OL

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

Density: 1.1±0.1 g/cm3
Boiling Point: 541.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 281.1±32.9 °C
Index of Refraction: 1.581
Molar Refractivity: 112.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 46.51
ACD/KOC (pH 5.5): 149.21
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 237.98
ACD/KOC (pH 7.4): 763.47
Polar Surface Area: 60 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 43.8±7.0 dyne/cm
Molar Volume: 338.4±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) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.24E-013  (Modified Grain method)
    Subcooled liquid VP: 8.3E-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):  0.03966
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.084136 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.164E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -12.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0931
   Biowin2 (Non-Linear Model)     :   0.9900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7783  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7778  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3525
   Biowin6 (MITI Non-Linear Model):   0.1513
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1509
 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):  1.11E-008 Pa (8.3E-011 mm Hg)
  Log Koa (Koawin est  ): 17.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  271 
       Octanol/air (Koa) model:  2.1E+005 
   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 = 245.7567 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 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    :  2.973E+004
      Log Koc:  4.473 

 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 = 3.160 (BCF = 1445)
       log Kow used: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.525E+010  hours   (2.302E+009 days)
    Half-Life from Model Lake : 6.027E+011  hours   (2.511E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.69  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       0.00326         1.04         1000       
   Water     6.93            360          1000       
   Soil      52              720          1000       
   Sediment  41.1            3.24e+003    0          
     Persistence Time: 1.22e+003 hr

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