ChemSpider 2D Image | (R,E)-falintolol | C12H24N2O2

(R,E)-falintolol

  • Molecular FormulaC12H24N2O2
  • Average mass228.331 Da
  • Monoisotopic mass228.183777 Da
  • ChemSpider ID7851255

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-1-(tert-butylamino)-3-({[(1E)-1-cyclopropylethylidene]amino}oxy)propan-2-ol
(2R)-1-{[(E)-(1-Cyclopropylethyliden)amino]oxy}-3-[(2-methyl-2-propanyl)amino]-2-propanol [German] [ACD/IUPAC Name]
(2R)-1-{[(E)-(1-Cyclopropylethylidene)amino]oxy}-3-[(2-methyl-2-propanyl)amino]-2-propanol [ACD/IUPAC Name]
(2R)-1-{[(E)-(1-Cyclopropyléthylidène)amino]oxy}-3-[(2-méthyl-2-propanyl)amino]-2-propanol [French] [ACD/IUPAC Name]
(R,E)-falintolol
96479-87-7 [RN]
Ethanone, 1-cyclopropyl-, O-[(2R)-3-[(1,1-dimethylethyl)amino]-2-hydroxypropyl]oxime, (1E)- [ACD/Index Name]
(2R)-1-(tert-butylamino)-3-(1-cyclopropylethylideneamino)oxypropan-2-ol
(2R)-1-(tert-butylamino)-3-(1-cyclopropylethylideneamino)oxy-propan-2-ol
(E)-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy](1-cyclopropylethylidene)amine
More...

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

DNW5G2E6X0 [DBID]
UNII:DNW5G2E6X0 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 343.6±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 68.0±6.0 kJ/mol
Flash Point: 161.6±30.7 °C
Index of Refraction: 1.509
Molar Refractivity: 63.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): -1.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.38
Polar Surface Area: 54 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 33.8±7.0 dyne/cm
Molar Volume: 212.4±7.0 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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-005  (Modified Grain method)
    Subcooled liquid VP: 7.88E-005 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):  1154
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3270.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.61E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.498E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -8.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7675
   Biowin2 (Non-Linear Model)     :   0.5673
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6669  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5376  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3966
   Biowin6 (MITI Non-Linear Model):   0.1459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1792
 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):  0.0105 Pa (7.88E-005 mm Hg)
  Log Koa (Koawin est  ): 10.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000286 
       Octanol/air (Koa) model:  0.00425 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0102 
       Mackay model           :  0.0223 
       Octanol/air (Koa) model:  0.254 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.1012 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  604.4
      Log Koc:  2.781 

 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 = 0.590 (BCF = 3.886)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.61E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.338E+007  hours   (5.577E+005 days)
    Half-Life from Model Lake :  1.46E+008  hours   (6.084E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.000721        3.02         1000       
   Water     29.5            900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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