3-Aminobenzamide C7H8N2O structure

C7H8N2O structure
Molecular Formula C7H8N2O
Average mass 136.151 Da
Density 1.2±0.1 g/cm3
Boiling Point 329.6±25.0 °C at 760 mmHg
Flash Point 153.2±23.2 °C
Molar Refractivity 39.4±0.3 cm3
Polarizability 15.6±0.5 10-24cm3
Surface Tension 60.2±3.0 dyne/cm
Molar Volume 110.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-29532]
    • Safety:

      20/21/22 Novochemy
      [NC-29532]
      20/21/36/37/39 Novochemy
      [NC-29532]
      26-37 Alfa Aesar A10793
      36/37/38 Alfa Aesar A10793
      5 Axon Medchem 1496
      GHS07; GHS09 Novochemy
      [NC-29532]
      H302 H315 H319 H335 LKT Labs
      [A4931]
      H302-H315-H319-H335 Alfa Aesar A10793
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1496
      H332; H403 Novochemy
      [NC-29532]
      Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon SynQuest 4648-1-07
      no pictogram Axon Medchem 1496
      None LKT Labs
      [A4931]
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1496
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-29532]
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A10793
      R36/37/38 LKT Labs
      [A4931]
      R52/53 Novochemy
      [NC-29532]
      Warning Alfa Aesar A10793
      Warning Novochemy
      [NC-29532]
      Warning Axon Medchem 1496
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A10793
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A10793
      Xi LKT Labs
      [A4931]
    • Therapeutical Effect:

      antiproliferative, killer cell blocker Microsource
      [01503694]
    • Drug Status:

      experimental Microsource
      [01503694]
    • Compound Source:

      synthetic Microsource
      [01503694]
    • 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

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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