ChemSpider 2D Image | JXA144KX2I | C7H9NO

JXA144KX2I

  • Molecular FormulaC7H9NO
  • Average mass123.152 Da
  • Monoisotopic mass123.068413 Da
  • ChemSpider ID13869480

More details:






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

208-651-4 [EINECS]
3-Aminoanisole
3-Aminophenol methyl ether
3-anisidine
3-Methoxy aniline
3-Methoxyanilin [German] [ACD/IUPAC Name]
3-Methoxyaniline [ACD/IUPAC Name]
3-Méthoxyaniline [French] [ACD/IUPAC Name]
536-90-3 [RN]
Benzenamine, 3-methoxy- [ACD/Index Name]
More...

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

10480_FLUKA [DBID]
A88204_ALDRICH [DBID]
AI3-52519 [DBID]
BRN 0386119 [DBID]
CCRIS 5886 [DBID]
MFCD00007783 [DBID]
NCGC00091221-01 [DBID]
NSC 7631 [DBID]
NSC7631 [DBID]
ZINC00157531 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      20/21/22-33-50/53 Alfa Aesar A10815
      28-36/37-60-61 Alfa Aesar A10815
      6.1 Alfa Aesar A10815
      Danger Alfa Aesar A10815
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A10815
      GHS07; GHS09 Biosynth Q-200385
      H302; H315; H319; H335; H410 Biosynth Q-200385
      H311-H373-H400-H410-H302-H332 Alfa Aesar A10815
      Harmful/Irritant/Light Sensitive/Keep Cold SynQuest 4656-1-V1
      P261; P273; P305+P351+P338; P501 Biosynth Q-200385
      P280h-P273-P309-P310-P302+P352-P501a Alfa Aesar A10815
      R20/21/22,R36/37/38 SynQuest 4656-1-V1
      S13,S23,S24/25,S26,S36/37/39,S45 SynQuest 4656-1-V1
      Toxic/Harmful/Irritant/Light Sensitive/Keep Cold SynQuest 4656-1-V1, 64580
      Warning Biosynth Q-200385
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A10815
  • Gas Chromatography
    • Retention Index (Kovats):

      1181 (estimated with error: 89) NIST Spectra mainlib_118261, replib_288636, replib_257786
      1229 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 536903; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb A AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Osek, J.; Ciszkowski, K.; Krawczyk, W.; Ostrowski, M., Retention Indices of Dimethylbenzamidines and Benzylideneamines on a Non-Polar Column, J. Chromatogr., 330, 1985, 79-85., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 536903; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Osek, J.; Dolecka, E., Retention indices of dimethylformamidines, dimethylacetamidines and tetramethylguanidines on a non-polar column, J. Chromatogr., 315, 1984, 95-100.) NIST Spectra nist ri
    • Retention Index (Linear):

      1198.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 536903; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 251.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 109.6±13.1 °C
Index of Refraction: 1.555
Molar Refractivity: 37.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 3.40
ACD/KOC (pH 5.5): 82.53
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 3.56
ACD/KOC (pH 7.4): 86.33
Polar Surface Area: 35 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 115.7±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) =  1.16
    Log Kow (Exper. database match) =  0.93
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0258  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -1 deg C
    BP  (exp database):  251 deg C
    VP  (exp database):  7.50E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.569e+004
       log Kow used: 0.93 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-007  atm-m3/mole
   Group Method:   1.77E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.665E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (exp database)
  Log Kaw used:  -5.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5871
   Biowin2 (Non-Linear Model)     :   0.8322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7339  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6388  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4166
   Biowin6 (MITI Non-Linear Model):   0.3933
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2750
 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):  10 Pa (0.075 mm Hg)
  Log Koa (Koawin est  ): 6.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3E-007 
       Octanol/air (Koa) model:  4.52E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.08E-005 
       Mackay model           :  2.4E-005 
       Octanol/air (Koa) model:  3.61E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.74E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.88
      Log Koc:  1.503 

 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: 0.93 (expkow database)

 Volatilization from Water:
    Henry LC:  1.77E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      368.2  hours   (15.34 days)
    Half-Life from Model Lake :       4110  hours   (171.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.119           1.28         1000       
   Water     50.5            900          1000       
   Soil      49.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 574 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form