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Search term: 1205-58-9 (Found by approved synonym)
ChemSpider 2D Image | 4-(Acetamidomethyl)benzoic acid | C10H11NO3

4-(Acetamidomethyl)benzoic acid

  • Molecular FormulaC10H11NO3
  • Average mass193.199 Da
  • Monoisotopic mass193.073898 Da
  • ChemSpider ID441900

More details:

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

1205-58-9 [RN]
4-(Acetamidomethyl)benzoesäure [German] [ACD/IUPAC Name]
4-(Acetamidomethyl)benzoic acid [ACD/IUPAC Name]
4-[(acetylamino)methyl]benzoic acid
Acide 4-(acétamidométhyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(acetylamino)methyl]- [ACD/Index Name]
[1205-58-9] [RN]
4-(Acetamidomethyl)benzoicacid
4-(Acetylamino-methyl)-benzoic acid
4-[(Acetylamino)methyl]-benzoic acid
More...

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

AIDS169342 [DBID]
AIDS-169342 [DBID]
CCRIS 4693 [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: 469.5±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.1±3.0 kJ/mol
    Flash Point: 237.7±26.8 °C
    Index of Refraction: 1.562
    Molar Refractivity: 51.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.42
    ACD/LogD (pH 5.5): -0.35
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.80
    ACD/LogD (pH 7.4): -1.90
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 66 Å2
    Polarizability: 20.2±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 157.2±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-007  (Modified Grain method)
    Subcooled liquid VP: 8.32E-006 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):  8182
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15976 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.507E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -11.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0426
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8059  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7822  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6185
   Biowin6 (MITI Non-Linear Model):   0.6580
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0652
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00111 Pa (8.32E-006 mm Hg)
  Log Koa (Koawin est  ): 12.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0027 
       Octanol/air (Koa) model:  1.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.089 
       Mackay model           :  0.178 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7454 E-12 cm3/molecule-sec
      Half-Life =     0.911 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.928 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.67
      Log Koc:  1.442 

 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: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.04E+010  hours   (8.498E+008 days)
    Half-Life from Model Lake : 2.225E+011  hours   (9.271E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.01e-006       21.9         1000       
   Water     35.4            360          1000       
   Soil      64.5            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 603 hr

    Click to predict properties on the Chemicalize site


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