ChemSpider 2D Image | Formoterol | C19H24N2O4

Formoterol

  • Molecular FormulaC19H24N2O4
  • Average mass344.405 Da
  • Monoisotopic mass344.173615 Da
  • ChemSpider ID3292

More details:

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

Arformoterol [INN] [Wiki]
Formamide, N-[2-hydroxy-5-[1-hydroxy-2-[[2-(4-methoxyphenyl)-1-methylethyl]amino]ethyl]phenyl]- [ACD/Index Name]
Formoterol [INN] [USAN] [Wiki]
N-(2-HYDROXY-5-((1R)-1-HYDROXY-2-(((1S)-2-(4-METHOXYPHENYL)-1-METHYLETHYL)AMINO)ETHYL)PHENYL)FORMAMIDE
N-(2-HYDROXY-5-((1RS)-1-HYDROXY-2-(((1SR)-2-(4-METHOXYPHENYL)-1-METHYLETHYL)AMINO)ETHYL)PHENYL)FORMAMIDE
N-(2-HYDROXY-5-((1S)-1-HYDROXY-2-(((1R)-2-(4-METHOXYPHENYL)-1-METHYLETHYL)AMINO)ETHYL)PHENYL)FORMAMIDE
N-[2-Hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)-2-propanyl]amino}ethyl)phenyl]formamid [German] [ACD/IUPAC Name]
N-[2-Hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)-2-propanyl]amino}ethyl)phenyl]formamide [ACD/IUPAC Name]
N-[2-Hydroxy-5-(1-hydroxy-2-{[1-(4-méthoxyphényl)-2-propanyl]amino}éthyl)phényl]formamide [French] [ACD/IUPAC Name]
N-[2-Hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:63082 [DBID]
5ZZ84GCW8B [DBID]
676M446L26 [DBID]
C07805 [DBID]
CGP-25827A [DBID]
F91H02EBWT [DBID]
G97US9FRYV [DBID]
HSDB 7287 [DBID]
YM-08316 [DBID]
ZP145530CI [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: 603.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.3±3.0 kJ/mol
    Flash Point: 318.6±31.5 °C
    Index of Refraction: 1.617
    Molar Refractivity: 97.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.57
    ACD/LogD (pH 5.5): -1.36
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.95
    Polar Surface Area: 91 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 279.1±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96E-014  (Modified Grain method)
    Subcooled liquid VP: 8.59E-012 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):  4353
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11261 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.95E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.164E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -20.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4087
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4917  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7773  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2597
   Biowin6 (MITI Non-Linear Model):   0.0658
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2187
 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):  1.15E-009 Pa (8.59E-012 mm Hg)
  Log Koa (Koawin est  ): 21.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E+003 
       Octanol/air (Koa) model:  1.69E+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 = 202.5241 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 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    :  427.9
      Log Koc:  2.631 

 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 = -0.273 (BCF = 0.5339)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  8.95E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.214E+019  hours   (5.058E+017 days)
    Half-Life from Model Lake : 1.324E+020  hours   (5.518E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.69e-010       1.27         1000       
   Water     34.8            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

    Click to predict properties on the Chemicalize site


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