ChemSpider 2D Image | N-(4-Acetamidophenyl)-2-(4-iodo-1H-pyrazol-1-yl)acetamide | C13H13IN4O2

N-(4-Acetamidophenyl)-2-(4-iodo-1H-pyrazol-1-yl)acetamide

  • Molecular FormulaC13H13IN4O2
  • Average mass384.172 Da
  • Monoisotopic mass384.008301 Da
  • ChemSpider ID1244984

More details:

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

1H-Pyrazole-1-acetamide, N-[4-(acetylamino)phenyl]-4-iodo- [ACD/Index Name]
N-(4-Acetamidophenyl)-2-(4-iod-1H-pyrazol-1-yl)acetamid [German] [ACD/IUPAC Name]
N-(4-Acetamidophenyl)-2-(4-iodo-1H-pyrazol-1-yl)acetamide [ACD/IUPAC Name]
N-(4-Acétamidophényl)-2-(4-iodo-1H-pyrazol-1-yl)acétamide [French] [ACD/IUPAC Name]
N-(4-ACETAMIDOPHENYL)-2-(4-IODOPYRAZOL-1-YL)ACETAMIDE
N-(4-Acetylamino-phenyl)-2-(4-iodo-pyrazol-1-yl)-acetamide
N-[4-(acetylamino)phenyl]-2-(4-iodo-1H-pyrazol-1-yl)acetamide
N-[4-(acetylamino)phenyl]-2-(4-iodopyrazolyl)acetamide

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

A3805/0161535 [DBID]
ZINC01432980 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 643.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.0±3.0 kJ/mol
Flash Point: 343.0±28.7 °C
Index of Refraction: 1.691
Molar Refractivity: 84.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.61
ACD/KOC (pH 5.5): 225.51
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.61
ACD/KOC (pH 7.4): 225.53
Polar Surface Area: 76 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 56.6±7.0 dyne/cm
Molar Volume: 221.1±7.0 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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-012  (Modified Grain method)
    Subcooled liquid VP: 1.11E-009 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):  118.8
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  179.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.353E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -12.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2263
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1968  (months      )
   Biowin4 (Primary Survey Model) :   3.5773  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4624
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9258
 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):  1.48E-007 Pa (1.11E-009 mm Hg)
  Log Koa (Koawin est  ): 14.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.3 
       Octanol/air (Koa) model:  127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0335 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.136 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  210.7
      Log Koc:  2.324 

 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 = 0.661 (BCF = 4.577)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.128E+011  hours   (1.72E+010 days)
    Half-Life from Model Lake : 4.503E+012  hours   (1.876E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       2.86e-005       8.27         1000       
   Water     28.4            1.44e+003    1000       
   Soil      71.5            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.69e+003 hr

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