ChemSpider 2D Image | Iprocrolol | C18H21NO6

Iprocrolol

  • Molecular FormulaC18H21NO6
  • Average mass347.362 Da
  • Monoisotopic mass347.136902 Da
  • ChemSpider ID2298524

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

4-Hydroxy-9-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-7-methyl-5H-furo(3,2-g)(1)benzopyran-5-one
4-Hydroxy-9-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-7-methyl-5H-furo[3,2-g][1]benzopyran-5-one
4-Hydroxy-9-(2-hydroxy-3-(isopropylamino)propoxy)-7-methyl-5H-furo(3,2-g)(1)benzopyran-5-one
4-Hydroxy-9-(2-hydroxy-3-(isopropylamino)propoxy)-7-methyl-5H-furo[3,2-g][1]benzopyran-5-one
4-Hydroxy-9-[2-hydroxy-3-(isopropylamino)propoxy]-7-methyl-5H-furo[3,2-g]chromen-5-on [German] [ACD/IUPAC Name]
4-Hydroxy-9-[2-hydroxy-3-(isopropylamino)propoxy]-7-methyl-5H-furo[3,2-g]chromen-5-one [ACD/IUPAC Name]
4-Hydroxy-9-[2-hydroxy-3-(isopropylamino)propoxy]-7-méthyl-5H-furo[3,2-g]chromén-5-one [French] [ACD/IUPAC Name]
5H-Furo[3,2-g][1]benzopyran-5-one, 4-hydroxy-9-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-7-methyl- [ACD/Index Name]
796BG09E22
Iprocrolol [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4437 [DBID]
P-16 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 455.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 229.4±28.7 °C
Index of Refraction: 1.609
Molar Refractivity: 91.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): -0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.53
Polar Surface Area: 101 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 264.0±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) =  0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-013  (Modified Grain method)
    Subcooled liquid VP: 3.94E-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):  2604
       log Kow used: 0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.02E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.494E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.46  (KowWin est)
  Log Kaw used:  -13.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0182
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7274  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5973  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1737
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6237
 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):  5.25E-009 Pa (3.94E-011 mm Hg)
  Log Koa (Koawin est  ): 13.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  571 
       Octanol/air (Koa) model:  19.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 414.9026 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.561 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.547504 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.647 Min
   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    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.46 (estimated)

 Volatilization from Water:
    Henry LC:  9.02E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.21E+012  hours   (5.041E+010 days)
    Half-Life from Model Lake :  1.32E+013  hours   (5.499E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000387        0.29         1000       
   Water     44.7            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 987 hr

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