ChemSpider 2D Image | 4-(5-Phenyl-2,5,6,7-tetrahydro-3H-pyrrolo[1,2-a]imidazol-5-yl)phenol | C18H18N2O

4-(5-Phenyl-2,5,6,7-tetrahydro-3H-pyrrolo[1,2-a]imidazol-5-yl)phenol

  • Molecular FormulaC18H18N2O
  • Average mass278.348 Da
  • Monoisotopic mass278.141907 Da
  • ChemSpider ID113803

More details:

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

4-(5-Phenyl-2,5,6,7-tetrahydro-3H-pyrrolo[1,2-a]imidazol-5-yl)phenol [ACD/IUPAC Name]
4-(5-Phenyl-2,5,6,7-tetrahydro-3H-pyrrolo[1,2-a]imidazol-5-yl)phenol [German] [ACD/IUPAC Name]
4-(5-Phényl-2,5,6,7-tétrahydro-3H-pyrrolo[1,2-a]imidazol-5-yl)phénol [French] [ACD/IUPAC Name]
Phenol, 4-(2,5,6,7-tetrahydro-5-phenyl-3H-pyrrolo[1,2-a]imidazol-5-yl)- [ACD/Index Name]
103419-21-2 [RN]
4-(8-phenyl-1,4-diazabicyclo[3.3.0]oct-4-en-8-yl)phenol
RHCBZ

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

Density: 1.2±0.1 g/cm3
Boiling Point: 481.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 245.3±28.7 °C
Index of Refraction: 1.661
Molar Refractivity: 83.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 1.20
ACD/KOC (pH 5.5): 10.72
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 1.20
ACD/KOC (pH 7.4): 10.68
Polar Surface Area: 36 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 226.5±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):  411.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-008  (Modified Grain method)
    Subcooled liquid VP: 8.68E-007 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):  52.68
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.598 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.59E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.856E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -10.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6750
   Biowin2 (Non-Linear Model)     :   0.5101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4503  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3373  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1687
   Biowin6 (MITI Non-Linear Model):   0.0694
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5382
 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):  0.000116 Pa (8.68E-007 mm Hg)
  Log Koa (Koawin est  ): 14.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0259 
       Octanol/air (Koa) model:  42.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.484 
       Mackay model           :  0.675 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.7991 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.146 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.579 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.369E+005
      Log Koc:  5.730 

 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 = 2.070 (BCF = 117.6)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.59E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.747E+009  hours   (7.281E+007 days)
    Half-Life from Model Lake : 1.906E+010  hours   (7.943E+008 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       9.09e-006       4.29         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.05            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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