ChemSpider 2D Image | 1,1'-ethylenebis[2,5-dimethylpyrrole] | C14H20N2

1,1'-ethylenebis[2,5-dimethylpyrrole]

  • Molecular FormulaC14H20N2
  • Average mass216.322 Da
  • Monoisotopic mass216.162643 Da
  • ChemSpider ID207792

More details:

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

1,1'-(1,2-Ethandiyl)bis(2,5-dimethyl-1H-pyrrol) [German] [ACD/IUPAC Name]
1,1'-(1,2-Ethanediyl)bis(2,5-dimethyl-1H-pyrrole) [ACD/IUPAC Name]
1,1'-(1,2-Éthanediyl)bis(2,5-diméthyl-1H-pyrrole) [French] [ACD/IUPAC Name]
1,1'-ethylenebis[2,5-dimethylpyrrole]
1,2-Bis(2,5-dimethyl-1H-pyrrol-1-yl)ethane
1-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]-2,5-dimethyl-1H-pyrrole
1H-Pyrrole, 1,1'-(1,2-ethanediyl)bis[2,5-dimethyl- [ACD/Index Name]
6306-70-3 [RN]
1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-2,5-dimethylpyrrole
1-[2-(2,5-DIMETHYLPYRROL-1-YL)ETHYL]-2,5-DIMETHYL-PYRROLE

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

AIDS019616 [DBID]
AIDS-019616 [DBID]
Maybridge1_002276 [DBID]
NSC42043 [DBID]
ZINC00134722 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 354.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 168.2±24.6 °C
Index of Refraction: 1.544
Molar Refractivity: 69.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 316.42
ACD/KOC (pH 5.5): 2144.33
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 316.42
ACD/KOC (pH 7.4): 2144.33
Polar Surface Area: 10 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 32.6±7.0 dyne/cm
Molar Volume: 219.1±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000136  (Modified Grain method)
    Subcooled liquid VP: 0.000679 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):  3.487
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9557 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.110E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -4.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8632
   Biowin2 (Non-Linear Model)     :   0.9042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4217  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2615  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3661
   Biowin6 (MITI Non-Linear Model):   0.2403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9807
 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):  0.0905 Pa (0.000679 mm Hg)
  Log Koa (Koawin est  ): 9.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.31E-005 
       Octanol/air (Koa) model:  0.000301 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0012 
       Mackay model           :  0.00264 
       Octanol/air (Koa) model:  0.0235 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.8416 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00192 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.575E+004
      Log Koc:  4.660 

 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 = 2.919 (BCF = 829.9)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  1E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      862.6  hours   (35.94 days)
    Half-Life from Model Lake :       9534  hours   (397.2 days)

 Removal In Wastewater Treatment:
    Total removal:              65.99  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.38  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0478          1.27         1000       
   Water     14              900          1000       
   Soil      69.4            1.8e+003     1000       
   Sediment  16.5            8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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