ChemSpider 2D Image | 4-(2,5-Dimethyl-1H-pyrrol-1-yl)-N,N-dimethylaniline | C14H18N2

4-(2,5-Dimethyl-1H-pyrrol-1-yl)-N,N-dimethylaniline

  • Molecular FormulaC14H18N2
  • Average mass214.306 Da
  • Monoisotopic mass214.147003 Da
  • ChemSpider ID666327

More details:






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

[4-(2,5-Dimethyl-pyrrol-1-yl)-phenyl]-dimethyl-amine
4-(2,5-Dimethyl-1H-pyrrol-1-yl)-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-(2,5-Dimethyl-1H-pyrrol-1-yl)-N,N-dimethylaniline [ACD/IUPAC Name]
4-(2,5-Diméthyl-1H-pyrrol-1-yl)-N,N-diméthylaniline [French] [ACD/IUPAC Name]
Benzenamine, 4-(2,5-dimethyl-1H-pyrrol-1-yl)-N,N-dimethyl- [ACD/Index Name]
4-(2,5-dimethylpyrrol-1-yl)-N,N-dimethylaniline
5044-28-0 [RN]
AC1LFYB7
AGN-PC-0JW1SW
CHEMBL600738
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-879/11741395 [DBID]
BAS 02005688 [DBID]
ZINC00233945 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 342.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.6±3.0 kJ/mol
Flash Point: 160.7±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: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 597.69
ACD/KOC (pH 5.5): 3369.85
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 604.39
ACD/KOC (pH 7.4): 3407.64
Polar Surface Area: 8 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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0001  (Modified Grain method)
    Subcooled liquid VP: 0.000517 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):  16.73
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.686E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -7.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5496
   Biowin2 (Non-Linear Model)     :   0.2491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3211  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1135  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1228
   Biowin6 (MITI Non-Linear Model):   0.0420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7140
 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):  0.0689 Pa (0.000517 mm Hg)
  Log Koa (Koawin est  ): 11.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.35E-005 
       Octanol/air (Koa) model:  0.0783 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00157 
       Mackay model           :  0.00347 
       Octanol/air (Koa) model:  0.862 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.8016 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): 0.00252 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4315
      Log Koc:  3.635 

 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 = 2.315 (BCF = 206.3)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.343E+006  hours   (5.598E+004 days)
    Half-Life from Model Lake : 1.466E+007  hours   (6.107E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.00427         1.27         1000       
   Water     11.5            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.25            8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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