ChemSpider 2D Image | 2-Acetylamino-4-aminotoluene | C9H12N2O

2-Acetylamino-4-aminotoluene

  • Molecular FormulaC9H12N2O
  • Average mass164.204 Da
  • Monoisotopic mass164.094955 Da
  • ChemSpider ID71805

More details:






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

226-599-0 [EINECS]
2-Acetylamino-4-aminotoluene
5434-30-0 [RN]
Acetamide, N-(5-amino-2-methylphenyl)- [ACD/Index Name]
N-(5-Amino-2-methylphenyl)acetamid [German] [ACD/IUPAC Name]
N-(5-Amino-2-methylphenyl)acetamide [ACD/IUPAC Name]
N-(5-Amino-2-méthylphényl)acétamide [French] [ACD/IUPAC Name]
N1-(5-AMINO-2-METHYLPHENYL)ACETAMIDE
(1H-indazol-3-yl)-acetic acid
[5434-30-0] [RN]
More...

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

MFCD00047859 [DBID]
CCRIS 4693 [DBID]
NSC 15762 [DBID]
NSC15762 [DBID]
ZINC00152510 [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: 362.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.8±3.0 kJ/mol
    Flash Point: 172.8±24.6 °C
    Index of Refraction: 1.621
    Molar Refractivity: 49.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.40
    ACD/LogD (pH 5.5): 0.63
    ACD/BCF (pH 5.5): 1.70
    ACD/KOC (pH 5.5): 48.04
    ACD/LogD (pH 7.4): 0.72
    ACD/BCF (pH 7.4): 2.06
    ACD/KOC (pH 7.4): 58.34
    Polar Surface Area: 55 Å2
    Polarizability: 19.7±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 141.1±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) =  0.17
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  360.11  (Adapted Stein & Brown method)
        Melting Pt (deg C):  130.58  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.65E-006  (Modified Grain method)
        Subcooled liquid VP: 7.59E-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):  2310
           log Kow used: 0.17 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5080.5 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.41E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.220E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.17  (KowWin est)
      Log Kaw used:  -10.006  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.176
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7004
       Biowin2 (Non-Linear Model)     :   0.8848
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5723  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6393  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2591
       Biowin6 (MITI Non-Linear Model):   0.1337
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7472
     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):  0.0101 Pa (7.59E-005 mm Hg)
      Log Koa (Koawin est  ): 10.176
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000296 
           Octanol/air (Koa) model:  0.00368 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0106 
           Mackay model           :  0.0232 
           Octanol/air (Koa) model:  0.228 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 200.2380 E-12 cm3/molecule-sec
          Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.641 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0169 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  102
          Log Koc:  2.009 
    
     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: 0.17 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.113E+008  hours   (1.297E+007 days)
        Half-Life from Model Lake : 3.396E+009  hours   (1.415E+008 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       3.37e-005       1.28         1000       
       Water     45.5            900          1000       
       Soil      54.5            1.8e+003     1000       
       Sediment  0.0885          8.1e+003     0          
         Persistence Time: 986 hr
    
    
    
    
                        

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