ChemSpider 2D Image | N-[4-(4-Iodophenyl)-1,3-thiazol-2-yl]propanamide | C12H11IN2OS

N-[4-(4-Iodophenyl)-1,3-thiazol-2-yl]propanamide

  • Molecular FormulaC12H11IN2OS
  • Average mass358.198 Da
  • Monoisotopic mass357.963654 Da
  • ChemSpider ID1265267

More details:

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

N-[4-(4-Iodophenyl)-1,3-thiazol-2-yl]propanamide [ACD/IUPAC Name]
N-[4-(4-Iodophényl)-1,3-thiazol-2-yl]propanamide [French] [ACD/IUPAC Name]
N-[4-(4-Iodphenyl)-1,3-thiazol-2-yl]propanamid [German] [ACD/IUPAC Name]
Propanamide, N-[4-(4-iodophenyl)-2-thiazolyl]- [ACD/Index Name]
313505-38-3 [RN]
N-(4-(4-iodophenyl)thiazol-2-yl)propionamide

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

ZINC01510680 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.681
Molar Refractivity: 79.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 486.02
ACD/KOC (pH 5.5): 2915.23
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 482.68
ACD/KOC (pH 7.4): 2895.24
Polar Surface Area: 70 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 58.0±3.0 dyne/cm
Molar Volume: 209.1±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-009  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  1.242
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6275 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.806E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -11.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0285
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3084  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4093  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5200
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2625
 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-005 Pa (1.11E-007 mm Hg)
  Log Koa (Koawin est  ): 15.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.203 
       Octanol/air (Koa) model:  1.07E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.88 
       Mackay model           :  0.942 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2872 E-12 cm3/molecule-sec
      Half-Life =     3.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.046 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.911 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2442
      Log Koc:  3.388 

 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 = 2.589 (BCF = 388.5)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.065E+010  hours   (4.439E+008 days)
    Half-Life from Model Lake : 1.162E+011  hours   (4.843E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       8.53e-006       78.1         1000       
   Water     10.5            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  4.65            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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