ChemSpider 2D Image | N-(4-Aminobenzoyl)-β-alanine | C10H12N2O3

N-(4-Aminobenzoyl)-β-alanine

  • Molecular FormulaC10H12N2O3
  • Average mass208.214 Da
  • Monoisotopic mass208.084793 Da
  • ChemSpider ID628110

More details:






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

7377-08-0 [RN]
7377-08-4 [RN]
N-(4-Aminobenzoyl)-β-alanine
N-(4-Aminobenzoyl)-β-alanin [German] [ACD/IUPAC Name]
N-(4-Aminobenzoyl)-β-alanine [ACD/IUPAC Name]
N-(4-Aminobenzoyl)-β-alanine [French] [ACD/IUPAC Name]
ZR DVM2VQ [WLN]
β-Alanine, N-(4-aminobenzoyl)- [ACD/Index Name]
[7377-08-4]
More...

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

AB85LJQ945 [DBID]
CCRIS 4693 [DBID]
MFCD00009805 [DBID] [MDL number]
UNII:AB85LJQ945 [DBID]
UNII-AB85LJQ945 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-30218]
    • Safety:

      20/21/22 Novochemy [NC-30218]
      20/21/36/37/39 Novochemy [NC-30218]
      26-37 Alfa Aesar B20213
      36/37/38 Alfa Aesar B20213
      GHS07; GHS09 Novochemy [NC-30218]
      H315-H319-H335 Alfa Aesar B20213
      H332; H403 Novochemy [NC-30218]
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B20213
      P301+P310; P337+P313 Novochemy [NC-30218]
      Warning Alfa Aesar B20213
      Warning Novochemy [NC-30218]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B20213
      Xn Novochemy [NC-30218]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 519.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 267.9±25.9 °C
Index of Refraction: 1.604
Molar Refractivity: 54.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.22
ACD/LogD (pH 5.5): -1.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 159.7±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) =  0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-008  (Modified Grain method)
    Subcooled liquid VP: 7.52E-007 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):  1824
       log Kow used: 0.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3634e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.358E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.03  (KowWin est)
  Log Kaw used:  -15.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6975
   Biowin2 (Non-Linear Model)     :   0.8145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9145  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0299  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3745
   Biowin6 (MITI Non-Linear Model):   0.2056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1526
 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):  0.0001 Pa (7.52E-007 mm Hg)
  Log Koa (Koawin est  ): 15.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0299 
       Octanol/air (Koa) model:  378 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.519 
       Mackay model           :  0.705 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.7214 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.170 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.612 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.97E+013  hours   (2.071E+012 days)
    Half-Life from Model Lake : 5.421E+014  hours   (2.259E+013 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       9.85e-010       2.34         1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr




                    

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