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ChemSpider 2D Image | 2-Chloro-N-(4-iodophenyl)nicotinamide | C12H8ClIN2O

2-Chloro-N-(4-iodophenyl)nicotinamide

  • Molecular FormulaC12H8ClIN2O
  • Average mass358.562 Da
  • Monoisotopic mass357.936981 Da
  • ChemSpider ID3850698

More details:

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

2-Chlor-N-(4-iodphenyl)nicotinamid [German] [ACD/IUPAC Name]
2-Chloro-N-(4-iodophenyl)nicotinamide [ACD/IUPAC Name]
2-Chloro-N-(4-iodophényl)nicotinamide [French] [ACD/IUPAC Name]
3-Pyridinecarboxamide, 2-chloro-N-(4-iodophenyl)- [ACD/Index Name]
(2-chloro(3-pyridyl))-N-(4-iodophenyl)carboxamide
2-Chloro-N-(4-iodo-phenyl)-nicotinamide
2-chloro-N-(4-iodophenyl)pyridine-3-carboxamide
57841-58-4 [RN]
c12h8clin2o
MFCD00805319 [MDL number]
More...

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

EU-0000477 [DBID]
ZINC02755966 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 369.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.6±3.0 kJ/mol
    Flash Point: 177.0±26.5 °C
    Index of Refraction: 1.714
    Molar Refractivity: 76.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 130.96
    ACD/KOC (pH 5.5): 1140.37
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 130.71
    ACD/KOC (pH 7.4): 1138.20
    Polar Surface Area: 42 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 63.7±3.0 dyne/cm
    Molar Volume: 195.6±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.39E-009  (Modified Grain method)
    Subcooled liquid VP: 4.49E-007 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):  7.985
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.196 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.957E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -9.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3086
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8869  (months      )
   Biowin4 (Primary Survey Model) :   3.2247  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5818
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1610
 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):  5.99E-005 Pa (4.49E-007 mm Hg)
  Log Koa (Koawin est  ): 12.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0501 
       Octanol/air (Koa) model:  0.724 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.644 
       Mackay model           :  0.8 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3387 E-12 cm3/molecule-sec
      Half-Life =     2.465 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.722 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  972.2
      Log Koc:  2.988 

 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 = 1.859 (BCF = 72.24)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.408E+007  hours   (2.67E+006 days)
    Half-Life from Model Lake : 6.991E+008  hours   (2.913E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.000297        59.2         1000       
   Water     9.59            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.525           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


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