ChemSpider 2D Image | Ancarolol | C18H24N2O4

Ancarolol

  • Molecular FormulaC18H24N2O4
  • Average mass332.394 Da
  • Monoisotopic mass332.173615 Da
  • ChemSpider ID148938

More details:

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

(±)-2'-[3-(tert-Butylamino)-2-hydroxypropoxy]-2-furananilide
(±)-N-(2-(3-(tert-Butylamino)-2-hydroxypropoxy)phenyl)-2-furamide
2-Furancarboxamide, N-[2-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]phenyl]- [ACD/Index Name]
75748-50-4 [RN]
Ancarolol [INN]
ANCAROLOL, (R)-
ANCAROLOL, (S)-
N-(2-{2-Hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}phenyl)-2-furamid [German] [ACD/IUPAC Name]
N-(2-{2-Hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}phenyl)-2-furamide [ACD/IUPAC Name]
N-(2-{2-Hydroxy-3-[(2-méthyl-2-propanyl)amino]propoxy}phényl)-2-furamide [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

00EED65INL [DBID]
5163 [DBID]
UNII:00EED65INL [DBID]
70176Z4Q7L [DBID]
VG7WWT45BN [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 433.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 216.1±28.7 °C
    Index of Refraction: 1.574
    Molar Refractivity: 92.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.36
    ACD/LogD (pH 5.5): -0.54
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.35
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.79
    Polar Surface Area: 84 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 280.9±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-012  (Modified Grain method)
    Subcooled liquid VP: 2.76E-010 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):  839.2
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6599.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.564E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -15.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0600
   Biowin2 (Non-Linear Model)     :   0.9766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3246  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6700  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4141
   Biowin6 (MITI Non-Linear Model):   0.1106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5986
 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):  3.68E-008 Pa (2.76E-010 mm Hg)
  Log Koa (Koawin est  ): 17.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  81.5 
       Octanol/air (Koa) model:  3.37E+004 
   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 = 139.7748 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.918 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    :  186.3
      Log Koc:  2.270 

 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 = -0.472 (BCF = 0.3374)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.339E+014  hours   (1.808E+013 days)
    Half-Life from Model Lake : 4.734E+015  hours   (1.972E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.38e-007       1.84         1000       
   Water     38.9            900          1000       
   Soil      61              1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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