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ChemSpider 2D Image | 4-Iodo-N-(3-isopropoxypropyl)benzamide | C13H18INO2

4-Iodo-N-(3-isopropoxypropyl)benzamide

  • Molecular FormulaC13H18INO2
  • Average mass347.192 Da
  • Monoisotopic mass347.038208 Da
  • ChemSpider ID1675602

More details:

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

4-Iod-N-(3-isopropoxypropyl)benzamid [German] [ACD/IUPAC Name]
4-Iodo-N-(3-isopropoxypropyl)benzamide [ACD/IUPAC Name]
4-Iodo-N-(3-isopropoxypropyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-iodo-N-[3-(1-methylethoxy)propyl]- [ACD/Index Name]
4-Iodo-N-(3-isopropoxy-propyl)-benzamide
4-iodo-N-[3-(propan-2-yloxy)propyl]benzamide

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

ZINC02887303 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 424.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 210.2±24.6 °C
Index of Refraction: 1.557
Molar Refractivity: 77.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 155.31
ACD/KOC (pH 5.5): 1288.46
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 155.31
ACD/KOC (pH 7.4): 1288.46
Polar Surface Area: 38 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 241.1±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-007  (Modified Grain method)
    Subcooled liquid VP: 3.03E-006 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):  6.651
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.102 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.449E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -8.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3136
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3241  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4154  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4454
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6178
 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):  0.000404 Pa (3.03E-006 mm Hg)
  Log Koa (Koawin est  ): 12.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00743 
       Octanol/air (Koa) model:  0.463 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.211 
       Mackay model           :  0.373 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.5793 E-12 cm3/molecule-sec
      Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.712 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.292 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  217.6
      Log Koc:  2.338 

 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 = 1.992 (BCF = 98.26)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.661E+007  hours   (1.109E+006 days)
    Half-Life from Model Lake : 2.903E+008  hours   (1.209E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.000405        7.42         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.842           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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