ChemSpider 2D Image | 4-Methoxy-3,5-dimethylaniline | C9H13NO

4-Methoxy-3,5-dimethylaniline

  • Molecular FormulaC9H13NO
  • Average mass151.206 Da
  • Monoisotopic mass151.099716 Da
  • ChemSpider ID3377714

More details:

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

39785-37-0 [RN]
4-Methoxy-3,5-dimethylanilin [German] [ACD/IUPAC Name]
4-Methoxy-3,5-dimethylaniline [ACD/IUPAC Name]
4-Méthoxy-3,5-diméthylaniline [French] [ACD/IUPAC Name]
Benzenamine, 4-methoxy-3,5-dimethyl- [ACD/Index Name]
(4-methoxy-3,5-dimethylphenyl)amine
(4-methoxy-3,5-dimethylphenyl)amine|4-methoxy-3,5-dimethylaniline|benzenamine, 4-methoxy-3,5-dimethyl-
[39785-37-0] [RN]
2-(4-METHYLPIPERAZIN-1-YL)-4-PHENOXY-QUINAZOLINE
2,6-Dimethyl-4-aminoanisole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01907075 [DBID]
ZERO/006245 [DBID]
ZINC04343626 [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: 251.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.9±3.0 kJ/mol
Flash Point: 108.6±19.2 °C
Index of Refraction: 1.544
Molar Refractivity: 46.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 6.55
ACD/KOC (pH 5.5): 111.71
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.14
ACD/KOC (pH 7.4): 207.22
Polar Surface Area: 35 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 148.3±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00852  (Modified Grain method)
    Subcooled liquid VP: 0.016 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):  895.3
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1277.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-007  atm-m3/mole
   Group Method:   2.03E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.893E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -5.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6831
   Biowin2 (Non-Linear Model)     :   0.9135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5222  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4613  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3996
   Biowin6 (MITI Non-Linear Model):   0.2954
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2777
 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):  2.13 Pa (0.016 mm Hg)
  Log Koa (Koawin est  ): 7.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E-006 
       Octanol/air (Koa) model:  7.8E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.08E-005 
       Mackay model           :  0.000112 
       Octanol/air (Koa) model:  0.000623 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.1016 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.16E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.14
      Log Koc:  1.940 

 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 = 1.034 (BCF = 10.81)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      355.9  hours   (14.83 days)
    Half-Life from Model Lake :       3986  hours   (166.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.67  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.45  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0749          1.28         1000       
   Water     26.8            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 856 hr

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