ChemSpider 2D Image | N-(4-Carbamimidoyl-3-chlorophenyl)-2-hydroxy-3-iodo-5-methylbenzamide | C15H13ClIN3O2

N-(4-Carbamimidoyl-3-chlorophenyl)-2-hydroxy-3-iodo-5-methylbenzamide

  • Molecular FormulaC15H13ClIN3O2
  • Average mass429.640 Da
  • Monoisotopic mass428.974091 Da
  • ChemSpider ID4149

More details:

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

Benzamide, N-[4-(aminoiminomethyl)-3-chlorophenyl]-2-hydroxy-3-iodo-5-methyl- [ACD/Index Name]
N-(4-Carbamimidoyl-3-chlorophenyl)-2-hydroxy-3-iodo-5-methylbenzamide [ACD/IUPAC Name]
N-(4-Carbamimidoyl-3-chlorophényl)-2-hydroxy-3-iodo-5-méthylbenzamide [French] [ACD/IUPAC Name]
N-(4-Carbamimidoyl-3-chlorphenyl)-2-hydroxy-3-iod-5-methylbenzamid [German] [ACD/IUPAC Name]
n-(4-carbamimidoyl-3-choro-phenyl)-2-hydroxy-3-iodo-5-methyl-benzamide
APC-11421
N-(4-Carbamimidoyl-3-chloro-phenyl)-2-hydroxy-3-iodo-5-methyl-benzamide

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.710
Molar Refractivity: 92.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 7.44
ACD/KOC (pH 5.5): 39.36
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 4.10
ACD/KOC (pH 7.4): 21.69
Polar Surface Area: 99 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 58.8±7.0 dyne/cm
Molar Volume: 236.0±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-013  (Modified Grain method)
    Subcooled liquid VP: 4.12E-011 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):  1.298
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.172 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.361E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -14.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0174
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9255  (months      )
   Biowin4 (Primary Survey Model) :   3.1120  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6705
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9023
 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):  5.49E-009 Pa (4.12E-011 mm Hg)
  Log Koa (Koawin est  ): 18.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  546 
       Octanol/air (Koa) model:  1.5E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.7284 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9861
      Log Koc:  3.994 

 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 = 2.297 (BCF = 198.3)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.178E+013  hours   (4.909E+011 days)
    Half-Life from Model Lake : 1.285E+014  hours   (5.356E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       1.63e-005       7.84         1000       
   Water     7.86            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  6.29            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

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