ChemSpider 2D Image | 3-Amino-4-methoxyacetaniline | C9H12N2O2

3-Amino-4-methoxyacetaniline

  • Molecular FormulaC9H12N2O2
  • Average mass180.204 Da
  • Monoisotopic mass180.089874 Da
  • ChemSpider ID72933

More details:

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

228-938-8 [EINECS]
3-Amino-4-methoxyacetaniline
6375-47-9 [RN]
Acetamide, N-(3-amino-4-methoxyphenyl)- [ACD/Index Name]
N-(3-Amino-4-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
N-(3-Amino-4-methoxyphenyl)acetamide [ACD/IUPAC Name]
N-(3-Amino-4-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
2-Amino-4-acetamidoanisole
2-Amino-4-acetamino anisole
2-AMINO-4-ACETYLAMINOANISOLE
More...

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

246662_ALDRICH [DBID]
AIDS019214 [DBID]
AIDS-019214 [DBID]
CCRIS 4693 [DBID]
MFCD00008676 [DBID]
UN2811 [DBID]
ZINC00120146 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 405.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 199.2±25.9 °C
Index of Refraction: 1.608
Molar Refractivity: 51.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.19
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.16
ACD/KOC (pH 5.5): 38.09
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.25
ACD/KOC (pH 7.4): 40.73
Polar Surface Area: 64 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 148.8±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) =  0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-006  (Modified Grain method)
    Subcooled liquid VP: 3.91E-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):  1602
       log Kow used: 0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8795.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.922E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (KowWin est)
  Log Kaw used:  -11.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7701
   Biowin2 (Non-Linear Model)     :   0.9702
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5537  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7619  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3657
   Biowin6 (MITI Non-Linear Model):   0.2150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2770
 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):  0.00521 Pa (3.91E-005 mm Hg)
  Log Koa (Koawin est  ): 11.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000575 
       Octanol/air (Koa) model:  0.0847 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0204 
       Mackay model           :  0.044 
       Octanol/air (Koa) model:  0.871 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.9316 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): 0.0322 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.85
      Log Koc:  1.652 

 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: 0.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.093E+009  hours   (2.539E+008 days)
    Half-Life from Model Lake : 6.647E+010  hours   (2.769E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.82e-006       1.28         1000       
   Water     45.2            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 989 hr

Click to predict properties on the Chemicalize site


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