ChemSpider 2D Image | N-Methyl-4-anisidine | C8H11NO

N-Methyl-4-anisidine

  • Molecular FormulaC8H11NO
  • Average mass137.179 Da
  • Monoisotopic mass137.084061 Da
  • ChemSpider ID20889

More details:






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

1-Methylamino-4-methoxybenzene
227-735-1 [EINECS]
4-Methoxy-N-methylanilin [German] [ACD/IUPAC Name]
4-Methoxy-N-methylaniline [ACD/IUPAC Name]
4-Méthoxy-N-méthylaniline [French] [ACD/IUPAC Name]
4-Methoxy-N-methylbenzenamine
5961-59-1 [RN]
Benzenamine, 4-methoxy-N-methyl- [ACD/Index Name]
N-Methyl-4-anisidine
N-Methyl-4-methoxyaniline
More...

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

MFCD00008399 [DBID]
180033_ALDRICH [DBID]
NSC 159085 [DBID]
NSC159085 [DBID]
ZINC00391198 [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: 252.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.0±3.0 kJ/mol
Flash Point: 87.2±12.1 °C
Index of Refraction: 1.553
Molar Refractivity: 42.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 4.52
ACD/KOC (pH 5.5): 82.82
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.42
ACD/KOC (pH 7.4): 172.61
Polar Surface Area: 21 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 132.9±3.0 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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.231  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3015
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6215.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.383E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -4.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5804
   Biowin2 (Non-Linear Model)     :   0.8025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7029  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6186  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3753
   Biowin6 (MITI Non-Linear Model):   0.3060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1954
 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):  28.4 Pa (0.213 mm Hg)
  Log Koa (Koawin est  ): 6.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-007 
       Octanol/air (Koa) model:  1.22E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.82E-006 
       Mackay model           :  8.45E-006 
       Octanol/air (Koa) model:  9.75E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.9939 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.292 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.13E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.27
      Log Koc:  1.665 

 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 = 0.612 (BCF = 4.095)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2777  hours   (115.7 days)
    Half-Life from Model Lake :  3.04E+004  hours   (1267 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.375           6.58         1000       
   Water     36.4            900          1000       
   Soil      63.2            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 758 hr




                    

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