ChemSpider 2D Image | 1,1'-{1-[4-(Diethylamino)phenyl]-2,5-dimethyl-1H-pyrrole-3,4-diyl}diethanone | C20H26N2O2

1,1'-{1-[4-(Diethylamino)phenyl]-2,5-dimethyl-1H-pyrrole-3,4-diyl}diethanone

  • Molecular FormulaC20H26N2O2
  • Average mass326.433 Da
  • Monoisotopic mass326.199432 Da
  • ChemSpider ID572860

More details:






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

1,1'-{1-[4-(Diethylamino)phenyl]-2,5-dimethyl-1H-pyrrol-3,4-diyl}diethanon [German] [ACD/IUPAC Name]
1,1'-{1-[4-(Diethylamino)phenyl]-2,5-dimethyl-1H-pyrrole-3,4-diyl}diethanone [ACD/IUPAC Name]
1,1'-{1-[4-(Diéthylamino)phényl]-2,5-diméthyl-1H-pyrrole-3,4-diyl}diéthanone [French] [ACD/IUPAC Name]
Ethanone, 1,1'-[1-[4-(diethylamino)phenyl]-2,5-dimethyl-1H-pyrrole-3,4-diyl]bis- [ACD/Index Name]
1-[4-Acetyl-1-(4-diethylamino-phenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-ethanone
1-[4-acetyl-1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
1-[4-acetyl-1-[4-(diethylamino)phenyl]-2,5-dimethyl-pyrrol-3-yl]ethanone
1-Ethanone, 1-[4-acetyl-1-[4-(diethylamino)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl]-
3,4-diacetyl-1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrole
374090-09-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3953/0168403 [DBID]
MLS000079964 [DBID]
SMR000039847 [DBID]
ZINC00502311 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 496.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 253.9±28.7 °C
Index of Refraction: 1.549
Molar Refractivity: 98.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 289.62
ACD/KOC (pH 5.5): 1962.09
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 316.40
ACD/KOC (pH 7.4): 2143.54
Polar Surface Area: 42 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 35.2±7.0 dyne/cm
Molar Volume: 308.4±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-008  (Modified Grain method)
    Subcooled liquid VP: 8.2E-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):  1.98
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95.569 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.100E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -12.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5099
   Biowin2 (Non-Linear Model)     :   0.0266
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0283  (months      )
   Biowin4 (Primary Survey Model) :   2.9073  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1079
   Biowin6 (MITI Non-Linear Model):   0.0173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4141
 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):  0.000109 Pa (8.2E-007 mm Hg)
  Log Koa (Koawin est  ): 17.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0274 
       Octanol/air (Koa) model:  2.93E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.498 
       Mackay model           :  0.687 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.1830 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.592 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1336
      Log Koc:  3.126 

 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 = 1.739 (BCF = 54.82)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.836E+011  hours   (1.182E+010 days)
    Half-Life from Model Lake : 3.094E+012  hours   (1.289E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       3.95e-008       1.18         1000       
   Water     8.12            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  4.56            1.3e+004     0          
     Persistence Time: 3e+003 hr




                    

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