ChemSpider 2D Image | N-{3-Acetyl-4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl}-4-iodobenzamide | C21H25IN2O4

N-{3-Acetyl-4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl}-4-iodobenzamide

  • Molecular FormulaC21H25IN2O4
  • Average mass496.339 Da
  • Monoisotopic mass496.085907 Da
  • ChemSpider ID2285890

More details:

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

Benzamide, N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]-4-iodo- [ACD/Index Name]
N-{3-Acetyl-4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl}-4-iodbenzamid [German] [ACD/IUPAC Name]
N-{3-Acetyl-4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl}-4-iodobenzamide [ACD/IUPAC Name]
N-{3-Acétyl-4-[2-hydroxy-3-(isopropylamino)propoxy]phényl}-4-iodobenzamide [French] [ACD/IUPAC Name]
4-Iodobenzoylacebutolol
72249-70-8 [RN]
Benzamide, N-(3-acetyl-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)-4-(iodo-125I)-
N-(3-Acetyl-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)-4-iodobenzamide
para-Iodobenzoylacebutolol

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

Density: 1.5±0.1 g/cm3
Boiling Point: 554.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 289.1±30.1 °C
Index of Refraction: 1.625
Molar Refractivity: 118.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): -0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.93
Polar Surface Area: 88 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 335.5±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-016  (Modified Grain method)
    Subcooled liquid VP: 1.24E-013 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):  2.172
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  154.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.82E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.893E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -19.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4141
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1070  (months      )
   Biowin4 (Primary Survey Model) :   3.4376  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4583
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8221
 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):  1.65E-011 Pa (1.24E-013 mm Hg)
  Log Koa (Koawin est  ): 22.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E+005 
       Octanol/air (Koa) model:  7.33E+009 
   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 = 121.0095 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.061 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  108.8
      Log Koc:  2.037 

 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 = 0.102 (BCF = 1.264)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  7.82E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.668E+018  hours   (6.95E+016 days)
    Half-Life from Model Lake :  1.82E+019  hours   (7.582E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       5.13e-008       2.12         1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.258           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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