Found 1 result

Search term: LAXJDTOMMNRYAE (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 4-(2,5-Dimethyl-1H-pyrrol-1-yl)-3-methylaniline | C13H16N2

4-(2,5-Dimethyl-1H-pyrrol-1-yl)-3-methylaniline

  • Molecular FormulaC13H16N2
  • Average mass200.279 Da
  • Monoisotopic mass200.131348 Da
  • ChemSpider ID565860

More details:






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

4-(2,5-Dimethyl-1H-pyrrol-1-yl)-3-methylanilin [German] [ACD/IUPAC Name]
4-(2,5-Dimethyl-1H-pyrrol-1-yl)-3-methylaniline [ACD/IUPAC Name]
4-(2,5-Diméthyl-1H-pyrrol-1-yl)-3-méthylaniline [French] [ACD/IUPAC Name]
797806-96-3 [RN]
Benzenamine, 4-(2,5-dimethyl-1H-pyrrol-1-yl)-3-methyl- [ACD/Index Name]
[797806-96-3]
4-(2,5-dimethyl-1H-pyrrol-1-yl)-3-methylphenylamine
4-(2,5-dimethylpyrrol-1-yl)-3-methylaniline
4-(2,5-dimethylpyrrol-1-yl)-3-methylphenylamine
4-(2,5-Dimethyl-pyrrol-1-yl)-3-methyl-phenylamine
More...

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

BAS 01305897 [DBID]
MFCD05237255 [DBID]
MLS000071069 [DBID]
SMR000010347 [DBID]
ZINC00856715 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 355.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.1±3.0 kJ/mol
Flash Point: 169.1±27.9 °C
Index of Refraction: 1.574
Molar Refractivity: 62.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 78.81
ACD/KOC (pH 5.5): 790.87
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 79.49
ACD/KOC (pH 7.4): 797.68
Polar Surface Area: 31 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 36.2±7.0 dyne/cm
Molar Volume: 189.8±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000166 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):  58.02
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  102.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-011  atm-m3/mole
   Group Method:   8.48E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.766E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -9.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5825
   Biowin2 (Non-Linear Model)     :   0.4972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3971  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2448  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1241
   Biowin6 (MITI Non-Linear Model):   0.0492
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0342
 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):  0.0221 Pa (0.000166 mm Hg)
  Log Koa (Koawin est  ): 12.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000136 
       Octanol/air (Koa) model:  0.897 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00487 
       Mackay model           :  0.0107 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4080 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0078 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4145
      Log Koc:  3.618 

 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 = 1.893 (BCF = 78.19)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.771E+005  hours   (4.071E+004 days)
    Half-Life from Model Lake : 1.066E+007  hours   (4.442E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.00572         1.28         1000       
   Water     12.5            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.666           8.1e+003     0          
     Persistence Time: 1.7e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement