Methyl (2E)-4-[(4-{2-[(1R,5S)-9-methoxy-9-(3-methoxyphenyl)-3-azabicyclo[3.3.1]non-3-yl]ethyl}phenyl)amino]-4-oxo-2-butenoate

Molecular FormulaC₂₉H₃₆N₂O₅
Average mass492.607 Da
Monoisotopic mass492.262421 Da
ChemSpider ID4947203

- Double-bond stereo
- 2 of 3 defined stereocentres

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Names and Synonyms
Database ID(s)

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

(2E)-4-[(4-{2-[(1R,5S)-9-Méthoxy-9-(3-méthoxyphényl)-3-azabicyclo[3.3.1]non-3-yl]éthyl}phényl)amino]-4-oxo-2-buténoate de méthyle [French] [ACD/IUPAC Name]

2-Butenoic acid, 4-[[4-[2-[(1R,5S)-9-methoxy-9-(3-methoxyphenyl)-3-azabicyclo[3.3.1]non-3-yl]ethyl]phenyl]amino]-4-oxo-, methyl ester, (2E)- [ACD/Index Name]

Methyl (2E)-4-[(4-{2-[(1R,5S)-9-methoxy-9-(3-methoxyphenyl)-3-azabicyclo[3.3.1]non-3-yl]ethyl}phenyl)amino]-4-oxo-2-butenoate [ACD/IUPAC Name]

Methyl-(2E)-4-[(4-{2-[(1R,5S)-9-methoxy-9-(3-methoxyphenyl)-3-azabicyclo[3.3.1]non-3-yl]ethyl}phenyl)amino]-4-oxo-2-butenoat [German] [ACD/IUPAC Name]

119446-70-7 [RN]

2-Butenoic acid, 4-((4-(2-((9-syn)-9-methoxy-9-(3-methoxyphenyl)-3-azabicyclo(3.3.1)non-3-yl)ethyl)phenyl)amino)-4-oxo-, methyl ester, (2E)-

2-Butenoic acid, 4-((4-(2-(9-methoxy-9-(3-methoxyphenyl)-3-azabicyclo(3.3.1)non-3-yl)ethyl)phenyl)amino)-4-oxo-, methyl ester, stereoisomer

2-BUTENOIC ACID,4-[[4-[2-[(9-SYN)-9-METHOXY-9-(3-METHOXYPHENYL)-3-AZABICYCLO[3.3.1]NON-3-YL]ETHYL]PHENYL]AMINO]-4-OXO-,METHYL ESTER, (2E)- (9CI)

3-((p-Monoester fumarylamido)phenylethyl)-9-methoxy-9-(m-methoxyphenyl)-3-azabicyclo(3.3.1)nonane

P8511

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

P 8511 [DBID]

P-8511 [DBID]

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.2±0.1 g/cm³
Boiling Point:	650.5±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization:	95.9±3.0 kJ/mol
Flash Point:	347.2±31.5 °C
Index of Refraction:	1.595
Molar Refractivity:	139.0±0.4 cm³
#H bond acceptors:	7
#H bond donors:	1
#Freely Rotating Bonds:	10
#Rule of 5 Violations:	0

ACD/LogP:	3.57
ACD/LogD (pH 5.5):	0.94
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	3.57
ACD/LogD (pH 7.4):	2.35
ACD/BCF (pH 7.4):	15.65
ACD/KOC (pH 7.4):	92.43
Polar Surface Area:	77 Å²
Polarizability:	55.1±0.5 10^-24cm³
Surface Tension:	52.8±5.0 dyne/cm
Molar Volume:	408.7±5.0 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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-014  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  0.03477
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2142 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.400E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -17.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3474
   Biowin2 (Non-Linear Model)     :   0.1461
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5880  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1288  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0930
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8144
 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):  1.69E-009 Pa (1.27E-011 mm Hg)
  Log Koa (Koawin est  ): 22.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+003 
       Octanol/air (Koa) model:  3.66E+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 = 232.1181 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 233.0491 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.553 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.551 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   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    :  5.483E+004
      Log Koc:  4.739 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.256E-001  L/mol-sec
  Kb Half-Life at pH 8:      35.553  days   
  Kb Half-Life at pH 7:     355.535  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.232 (BCF = 1706)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.159E+015  hours   (2.566E+014 days)
    Half-Life from Model Lake : 6.719E+016  hours   (2.799E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       3.97e-008       1.1          1000       
   Water     2.71            4.32e+003    1000       
   Soil      80.5            8.64e+003    1000       
   Sediment  16.7            3.89e+004    0          
     Persistence Time: 9.77e+003 hr

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Methyl (2E)-4-[(4-{2-[(1R,5S)-9-methoxy-9-(3-methoxyphenyl)-3-azabicyclo[3.3.1]non-3-yl]ethyl}phenyl)amino]-4-oxo-2-butenoate

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