ChemSpider 2D Image | 3-AB | C7H8N2O

3-AB

  • Molecular FormulaC7H8N2O
  • Average mass136.151 Da
  • Monoisotopic mass136.063660 Da
  • ChemSpider ID1583

More details:

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

222-586-9 [EINECS]
3544-24-9 [RN]
3-AB
3-ABA
3-amino Benzamide
3-Aminobenzamid [German] [ACD/IUPAC Name]
3-Aminobenzamide [ACD/IUPAC Name]
3-Aminobenzamide [French] [ACD/IUPAC Name]
3-Amino-benzamide
Benzamide, 3-amino- [ACD/Index Name]
More...

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

8J365YF1YH [DBID]
CHEBI:64042 [DBID]
253014_ALDRICH [DBID]
3-Aminobenzamide;INO1001;INO 1001 [DBID]
A0788_SIGMA [DBID]
AIDS059768 [DBID]
AIDS-059768 [DBID]
ARONIS015032 [DBID]
BCBcMAP01_000186 [DBID]
Bio1_000466 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar A10793
      36/37/38 Alfa Aesar A10793
      H302-H315-H319-H335 Alfa Aesar A10793
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A10793
      Warning Alfa Aesar A10793
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A10793
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A10793

    • Chemical Class:

      A substituted aniline that is benzamide in which one of the <ital>meta</ital>- hydrogens is replaced by an amino group. ChEBI CHEBI:64042
      A substituted aniline that is benzamide in which one of the meta- hydrogens is replaced by an amino group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64042, CHEBI:64042

    • Bio Activity:

      An inhibitor of poly(ADP-ribose) polymerase, which protects cells from UV-B-induced apoptosis via influence on the cytoskeleton. Tocris Bioscience 0788, 788
      Cell Cycle/DNA Damage MedChem Express HY-12022
      Cell Cycle/DNA Damage; MedChem Express HY-12022
      Enzymes Tocris Bioscience 788
      INO-1001 a novel potent PARP inhibitor with an IC50 of 3 nM.; IC50 Value: 3 nM; Target: PARP; in vitro: INO-1001 (>1 ?M) leads to more than 95% inhibition of PARP activity without significant cellular toxicity. MedChem Express HY-12022
      PARP MedChem Express HY-12022
      PARP inhibitor Tocris Bioscience 0788, 788
      Poly(ADP-ribose) Polymerase Tocris Bioscience 788
      Polymerases Tocris Bioscience 788
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 329.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 153.2±23.2 °C
Index of Refraction: 1.633
Molar Refractivity: 39.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.33
ACD/LogD (pH 5.5): -0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.91
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.04
Polar Surface Area: 69 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 110.4±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) =  -0.18
    Log Kow (Exper. database match) =  -0.33
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-005  (Modified Grain method)
    MP  (exp database):  115-116 deg C
    Subcooled liquid VP: 0.000223 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):  8140
       log Kow used: -0.33 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5454e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.83E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.338E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.33  (exp database)
  Log Kaw used:  -10.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6591
   Biowin2 (Non-Linear Model)     :   0.8653
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7091  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7483  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3089
   Biowin6 (MITI Non-Linear Model):   0.2201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3913
 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):  0.0297 Pa (0.000223 mm Hg)
  Log Koa (Koawin est  ): 10.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000101 
       Octanol/air (Koa) model:  0.00359 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00363 
       Mackay model           :  0.00801 
       Octanol/air (Koa) model:  0.223 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.3733 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.709 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00582 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.95
      Log Koc:  1.145 

 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: -0.33 (expkow database)

 Volatilization from Water:
    Henry LC:  7.83E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.725E+008  hours   (3.635E+007 days)
    Half-Life from Model Lake : 9.518E+009  hours   (3.966E+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       1.1e-005        5.42         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr

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