ChemSpider 2D Image | N,N-Dimethyl-p-anisidine | C9H13NO

N,N-Dimethyl-p-anisidine

  • Molecular FormulaC9H13NO
  • Average mass151.206 Da
  • Monoisotopic mass151.099716 Da
  • ChemSpider ID62901

More details:

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

(4-Methoxy-phenyl)-dimethyl-amine
4-Methoxy-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-Methoxy-N,N-dimethylaniline [ACD/IUPAC Name]
4-Méthoxy-N,N-diméthylaniline [French] [ACD/IUPAC Name]
4-Methoxy-N,N-dimethylbenzenamine
701-56-4 [RN]
Benzenamine, 4-methoxy-N,N-dimethyl- [ACD/Index Name]
N,N-Dimethyl-4-methoxyaniline
N,N-Dimethyl-p-anisidine
N,N-Dimethyl-para-anisidine
More...

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

ghl.PDMitscherleg0.1207 [DBID]
NSC 86670 [DBID]
NSC86670 [DBID]
ZINC00281666 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1131 (estimated with error: 89) NIST Spectra mainlib_332872, replib_244824

    • Retention Index (Linear):

      1332.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 701564; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 239.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 69.5±24.9 °C
Index of Refraction: 1.536
Molar Refractivity: 47.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 4.36
ACD/KOC (pH 5.5): 71.94
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.50
ACD/KOC (pH 7.4): 222.48
Polar Surface Area: 12 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 151.4±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
    Log Kow (Exper. database match) =  1.42
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.209  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4593
       log Kow used: 1.42 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3269.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.054E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (exp database)
  Log Kaw used:  -3.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6022
   Biowin2 (Non-Linear Model)     :   0.7083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5521  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4187  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4068
   Biowin6 (MITI Non-Linear Model):   0.3063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6812
 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):  25.7 Pa (0.193 mm Hg)
  Log Koa (Koawin est  ): 5.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-007 
       Octanol/air (Koa) model:  3.11E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.21E-006 
       Mackay model           :  9.33E-006 
       Octanol/air (Koa) model:  2.49E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.3592 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.77E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.86
      Log Koc:  1.739 

 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 = 0.393 (BCF = 2.474)
       log Kow used: 1.42 (expkow database)

 Volatilization from Water:
    Henry LC:  5.07E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      143.3  hours   (5.969 days)
    Half-Life from Model Lake :       1666  hours   (69.41 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.113           1.26         1000       
   Water     43.5            900          1000       
   Soil      56.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 619 hr

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