Found 12 results

Search term: RZXMPPFPUUCRFN (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 4-Methylanilinium | C7H10N

4-Methylanilinium

  • Molecular FormulaC7H10N
  • Average mass108.160 Da
  • Monoisotopic mass108.080772 Da
  • ChemSpider ID1065182

  • Charge - Charge

More details:

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

4-Methylanilinium [German] [ACD/IUPAC Name]
4-Methylanilinium [ACD/IUPAC Name]
4-Méthylanilinium [French] [ACD/IUPAC Name]
Benzenaminium, 4-methyl- [ACD/Index Name]

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

Density:
Boiling Point: 197.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.4±3.0 kJ/mol
Flash Point: 88.9±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 5.72
ACD/KOC (pH 5.5): 111.50
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.65
ACD/KOC (pH 7.4): 149.16
Polar Surface Area: 28 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-006  (Modified Grain method)
    Subcooled liquid VP: 6.82E-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):  1e+006
       log Kow used: -2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  345.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.343E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.06  (KowWin est)
  Log Kaw used:  -11.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7507
   Biowin2 (Non-Linear Model)     :   0.8859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8853  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6232  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4554
   Biowin6 (MITI Non-Linear Model):   0.6097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3551
 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):  0.00909 Pa (6.82E-005 mm Hg)
  Log Koa (Koawin est  ): 9.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00033 
       Octanol/air (Koa) model:  0.000268 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0118 
       Mackay model           :  0.0257 
       Octanol/air (Koa) model:  0.021 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2243 E-12 cm3/molecule-sec
      Half-Life =     8.737 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   104.839 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.53
      Log Koc:  1.861 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -2.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.123E+009  hours   (1.301E+008 days)
    Half-Life from Model Lake : 3.406E+010  hours   (1.419E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       4.66e-006       210          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


Advertisement