ChemSpider 2D Image | Fedotozine | C22H31NO4

Fedotozine

  • Molecular FormulaC22H31NO4
  • Average mass373.486 Da
  • Monoisotopic mass373.225311 Da
  • ChemSpider ID5293373

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(+)-(1R)-1-Phenyl-1-[(3,4,5-trimethoxy)benzyloxymethyl]-N,N-dimethyl-n-propylamine
(+)-(R)-a-Ethyl-N,N-dimethyl-a-[[(3,4,5-trimethoxybenzyl)oxy]methyl]benzylamine
(+)-(R)-α-Ethyl-N,N-dimethyl-α-(((3,4,5-trimethoxybenzyl)oxy)methyl)benzylamine
(2R)-N,N-Dimethyl-2-phenyl-1-[(3,4,5-trimethoxybenzyl)oxy]-2-butanamin [German] [ACD/IUPAC Name]
(2R)-N,N-Dimethyl-2-phenyl-1-[(3,4,5-trimethoxybenzyl)oxy]-2-butanamine [ACD/IUPAC Name]
(2R)-N,N-Diméthyl-2-phényl-1-[(3,4,5-triméthoxybenzyl)oxy]-2-butanamine [French] [ACD/IUPAC Name]
(2R)-N,N-Dimethyl-2-phenyl-1-[(3,4,5-trimethoxybenzyl)oxy]butan-2-amine
(R)-a-Ethyl-N,N-dimethyl-a-[[(3,4,5-trimethoxyphenyl)methoxy]methyl]benzenemethanamine
123618-00-8 [RN]
Benzenemethanamine, α-ethyl-N,N-dimethyl-α-(((3,4,5-trimethoxyphenyl)methoxy)methyl)-, (R)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6526 [DBID]
F45VW2087W [DBID]
UNII:F45VW2087W [DBID]
UNII-F45VW2087W [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: 453.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 120.9±24.5 °C
Index of Refraction: 1.529
Molar Refractivity: 108.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 2.27
ACD/KOC (pH 5.5): 13.73
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 114.73
ACD/KOC (pH 7.4): 694.41
Polar Surface Area: 40 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 352.0±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-008  (Modified Grain method)
    Subcooled liquid VP: 1.18E-006 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):  41.24
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0724 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.743E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -10.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3570
   Biowin2 (Non-Linear Model)     :   0.2448
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7459  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0939  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2741
   Biowin6 (MITI Non-Linear Model):   0.0413
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1788
 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):  0.000157 Pa (1.18E-006 mm Hg)
  Log Koa (Koawin est  ): 13.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0191 
       Octanol/air (Koa) model:  16.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.408 
       Mackay model           :  0.604 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 285.0397 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.018 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.506 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.183E+004
      Log Koc:  4.621 

 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 = 2.043 (BCF = 110.3)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.382E+008  hours   (3.492E+007 days)
    Half-Life from Model Lake : 9.144E+009  hours   (3.81E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       4.5e-006        0.9          1000       
   Water     4.68            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.602           3.89e+004    0          
     Persistence Time: 7.66e+003 hr

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