ChemSpider 2D Image | 3-nitroacetanilide | C8H8N2O3

3-nitroacetanilide

  • Molecular FormulaC8H8N2O3
  • Average mass180.161 Da
  • Monoisotopic mass180.053497 Da
  • ChemSpider ID28947

More details:

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

122-28-1 [RN]
204-532-6 [EINECS]
3-nitroacetanilide
3'-Nitroacetanilide
Acetamide, N-(3-nitrophenyl)- [ACD/Index Name]
MFCD00017015 [MDL number]
M-NITROACETANILIDE
N-(3-Nitrophenyl)acetamid [German] [ACD/IUPAC Name]
N-(3-Nitrophenyl)acetamide [ACD/IUPAC Name]
N-(3-Nitrophényl)acétamide [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

QGH8S22NBP [DBID]
644250_ALDRICH [DBID]
AI3-08832 [DBID]
AI3-16911 [DBID]
AIDS019911 [DBID]
AIDS-019911 [DBID]
BRN 0511942 [DBID]
IFLab1_000035 [DBID]
Maybridge1_005437 [DBID]
NSC 1314 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 379.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 183.0±23.2 °C
Index of Refraction: 1.618
Molar Refractivity: 47.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.36
ACD/KOC (pH 5.5): 130.89
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.36
ACD/KOC (pH 7.4): 130.89
Polar Surface Area: 75 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 134.4±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) =  1.64
    Log Kow (Exper. database match) =  1.47
       Exper. Ref:  Nakagawa,Y et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-006  (Modified Grain method)
    MP  (exp database):  155 deg C
    BP  (exp database):  100 @ 0.007 mm Hg deg C
    Subcooled liquid VP: 6.98E-005 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):  1244
       log Kow used: 1.47 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3990.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.250E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (exp database)
  Log Kaw used:  -9.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5669
   Biowin2 (Non-Linear Model)     :   0.6532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5772  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6849  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1485
   Biowin6 (MITI Non-Linear Model):   0.0243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4071
 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):  0.00931 Pa (6.98E-005 mm Hg)
  Log Koa (Koawin est  ): 10.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000322 
       Octanol/air (Koa) model:  0.00726 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0115 
       Mackay model           :  0.0251 
       Octanol/air (Koa) model:  0.367 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1869 E-12 cm3/molecule-sec
      Half-Life =     9.012 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   108.138 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0183 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.95
      Log Koc:  1.643 

 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 = 0.432 (BCF = 2.703)
       log Kow used: 1.47 (expkow database)

 Volatilization from Water:
    Henry LC:  2.44E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.221E+007  hours   (1.342E+006 days)
    Half-Life from Model Lake : 3.514E+008  hours   (1.464E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.000288        216          1000       
   Water     33.5            900          1000       
   Soil      66.4            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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