ChemSpider 2D Image | NP-101A | C9H10N2O2

NP-101A

  • Molecular FormulaC9H10N2O2
  • Average mass178.188 Da
  • Monoisotopic mass178.074234 Da
  • ChemSpider ID105955

More details:

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

2-(Acetylamino)benzamide
2-(Acetylamino)benzenecarboxamide
2-Acetamidobenzamid [German] [ACD/IUPAC Name]
2-Acetamidobenzamide [ACD/IUPAC Name]
2-Acétamidobenzamide [French] [ACD/IUPAC Name]
33809-77-7 [RN]
Benzamide, 2-(acetylamino)- [ACD/Index Name]
MFCD00157809 [MDL number]
NP-101A
"BENZAMIDE, O-ACETYLAMINO"
More...

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

BRN 2210851 [DBID]
ZINC00169264 [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of benzamides that is benzamide substituted by an acetylamino group at position 2. It is an antibiotic isolated from <ital>Streptomyces aurantiogriseus</ital> and has been shown to exhibit antifungal activity. ChEBI CHEBI:66639
      A member of the class of benzamides that is benzamide substituted by an acetylamino group at position 2. It is an antibiotic isolated from Streptomyces aurantiogriseus and has been shown ; to exhibit antifungal activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66639
      A member of the class of benzamides that is benzamide substituted by an acetylamino group at position 2. It is an antibiotic isolated from Streptomyces aurantiogriseus and has been shown to exhibit an tifungal activity. ChEBI CHEBI:66639

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

Density: 1.3±0.1 g/cm3
Boiling Point: 438.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 218.7±24.0 °C
Index of Refraction: 1.618
Molar Refractivity: 49.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.32
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.19
ACD/KOC (pH 5.5): 39.43
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.19
ACD/KOC (pH 7.4): 39.43
Polar Surface Area: 72 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 141.2±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) =  0.46
    Log Kow (Exper. database match) =  0.32
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.95E-008  (Modified Grain method)
    Subcooled liquid VP: 3.13E-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):  1467
       log Kow used: 0.32 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90933 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.430E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.32  (exp database)
  Log Kaw used:  -9.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0830
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6970  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0015  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4686
   Biowin6 (MITI Non-Linear Model):   0.4142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7610
 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):  0.000417 Pa (3.13E-006 mm Hg)
  Log Koa (Koawin est  ): 10.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00719 
       Octanol/air (Koa) model:  0.00312 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.206 
       Mackay model           :  0.365 
       Octanol/air (Koa) model:  0.2 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.4208 E-12 cm3/molecule-sec
      Half-Life =     0.797 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.286 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.12
      Log Koc:  1.084 

 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: 0.32 (expkow database)

 Volatilization from Water:
    Henry LC:  4.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.944E+008  hours   (8.101E+006 days)
    Half-Life from Model Lake : 2.121E+009  hours   (8.837E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       7.4e-005        19.1         1000       
   Water     45.1            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 991 hr

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