ChemSpider 2D Image | 2-Ethyl-5-methyl-3,3-diphenyl-1-pyrroline | C19H21N

2-Ethyl-5-methyl-3,3-diphenyl-1-pyrroline

  • Molecular FormulaC19H21N
  • Average mass263.377 Da
  • Monoisotopic mass263.167389 Da
  • ChemSpider ID8055045

More details:






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

2-Ethyl-5-methyl-3,3-diphenyl-1-pyrroline
2H-Pyrrole, 5-ethyl-3,4-dihydro-2-methyl-4,4-diphenyl- [ACD/Index Name]
30223-74-6 [RN]
5-Ethyl-2-methyl-4,4-diphenyl-3,4-dihydro-2H-pyrrol [German] [ACD/IUPAC Name]
5-Ethyl-2-methyl-4,4-diphenyl-3,4-dihydro-2H-pyrrole [ACD/IUPAC Name]
5-Éthyl-2-méthyl-4,4-diphényl-3,4-dihydro-2H-pyrrole [French] [ACD/IUPAC Name]
2-ETHYL-5-METHYL-3,3-DIPHENYLPYRROLINE
C16660
EMDP

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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 373.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 172.0±28.7 °C
Index of Refraction: 1.570
Molar Refractivity: 85.7±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.14
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 249.60
ACD/KOC (pH 5.5): 615.36
ACD/LogD (pH 7.4): 5.33
ACD/BCF (pH 7.4): 5645.49
ACD/KOC (pH 7.4): 13918.51
Polar Surface Area: 12 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 36.7±7.0 dyne/cm
Molar Volume: 261.3±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) =  6.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-006  (Modified Grain method)
    Subcooled liquid VP: 5.47E-005 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):  0.0246
       log Kow used: 6.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0036589 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.819E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.92  (KowWin est)
  Log Kaw used:  -2.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6944
   Biowin2 (Non-Linear Model)     :   0.7583
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4490  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1608
   Biowin6 (MITI Non-Linear Model):   0.0520
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2298
 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):  0.00729 Pa (5.47E-005 mm Hg)
  Log Koa (Koawin est  ): 9.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000411 
       Octanol/air (Koa) model:  0.000869 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0146 
       Mackay model           :  0.0319 
       Octanol/air (Koa) model:  0.065 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5064 E-12 cm3/molecule-sec
      Half-Life =     0.855 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.263 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0232 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.993E+005
      Log Koc:  5.601 

 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 = 4.627 (BCF = 4.237e+004)
       log Kow used: 6.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      18.18  hours
    Half-Life from Model Lake :      334.4  hours   (13.93 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.02  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.253           20.5         1000       
   Water     2.19            900          1000       
   Soil      29.2            1.8e+003     1000       
   Sediment  68.3            8.1e+003     0          
     Persistence Time: 2.99e+003 hr




                    

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