(4Z)-6-[(2S,4S,5R)-2-[2-(4-Methyl-2-nitrophenoxy)-2-propanyl]-4-(3-pyridinyl)-1,3-dioxan-5-yl]-4-hexenoic acid

Molecular FormulaC₂₅H₃₀N₂O₇
Average mass470.515 Da
Monoisotopic mass470.205292 Da
ChemSpider ID4943895

- Double-bond stereo
- 3 of 3 defined stereocentres

More details:

Names and Synonyms
Database ID(s)

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

(4Z)-6-[(2S,4S,5R)-2-[2-(4-Methyl-2-nitrophenoxy)-2-propanyl]-4-(3-pyridinyl)-1,3-dioxan-5-yl]-4-hexenoic acid [ACD/IUPAC Name]

(4Z)-6-[(2S,4S,5R)-2-[2-(4-Methyl-2-nitrophenoxy)-2-propanyl]-4-(3-pyridinyl)-1,3-dioxan-5-yl]-4-hexensäure [German] [ACD/IUPAC Name]

4-Hexenoic acid, 6-[(2S,4S,5R)-2-[1-methyl-1-(4-methyl-2-nitrophenoxy)ethyl]-4-(3-pyridinyl)-1,3-dioxan-5-yl]-, (4Z)- [ACD/Index Name]

Acide (4Z)-6-[(2S,4S,5R)-2-[2-(4-méthyl-2-nitrophénoxy)-2-propanyl]-4-(3-pyridinyl)-1,3-dioxan-5-yl]-4-hexénoïque [French] [ACD/IUPAC Name]

(4Z)-6-[(2S,4S,5R)-2-[2-(4-methyl-2-nitrophenoxy)propan-2-yl]-4-(pyridin-3-yl)-1,3-dioxan-5-yl]hex-4-enoic acid

(Z)-6-((2S,4S,5R)-2-(2-(4-Methyl-2-nitrophenoxy)propan-2-yl)-4-(pyridin-3-yl)-1,3-dioxan-5-yl)hex-4-enoic acid

(Z)-6-{(2S,4S,5R)-2-[1-Methyl-1-(4-methyl-2-nitro-phenoxy)-ethyl]-4-pyridin-3-yl-[1,3]dioxan-5-yl}-hex-4-enoic acid

147332-48-7 [RN]

4-Hexenoic acid, 6-(2-(1-methyl-1-(4-methyl-2-nitrophenoxy)ethyl)-4-(3-pyridinyl)-1,3-dioxan-5-yl)-, (2S-(2α,4α,5α(Z)))-

6-(2-(1-Methyl-1-(2-nitro-4-tolyloxy)ethyl)-4-(3-pyridyl)-1,3-dioxan-5-yl)hex-4-enoic acid

More...

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

D 1542 [DBID]

D1542 [DBID]

ZD 1542 [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:	661.1±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization:	102.2±3.0 kJ/mol
Flash Point:	353.6±30.1 °C
Index of Refraction:	1.564
Molar Refractivity:	124.9±0.3 cm³
#H bond acceptors:	9
#H bond donors:	1
#Freely Rotating Bonds:	10
#Rule of 5 Violations:	0

ACD/LogP:	3.71
ACD/LogD (pH 5.5):	2.76
ACD/BCF (pH 5.5):	41.94
ACD/KOC (pH 5.5):	260.28
ACD/LogD (pH 7.4):	1.01
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	4.61
Polar Surface Area:	124 Å²
Polarizability:	49.5±0.5 10^-24cm³
Surface Tension:	49.9±3.0 dyne/cm
Molar Volume:	384.0±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-013  (Modified Grain method)
    Subcooled liquid VP: 8.83E-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):  1.331
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3846 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.177E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -15.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5554
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7778  (months      )
   Biowin4 (Primary Survey Model) :   3.2630  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1665
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4969
 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):  1.18E-008 Pa (8.83E-011 mm Hg)
  Log Koa (Koawin est  ): 20.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  255 
       Octanol/air (Koa) model:  1.44E+008 
   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 = 122.0273 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 129.6273 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.052 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.990 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  4638
      Log Koc:  3.666 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.414E+014  hours   (1.423E+013 days)
    Half-Life from Model Lake : 3.724E+015  hours   (1.552E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       2.61e-007       1.05         1000       
   Water     6.35            1.44e+003    1000       
   Soil      76.3            2.88e+003    1000       
   Sediment  17.4            1.3e+004     0          
     Persistence Time: 3.44e+003 hr

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

(4Z)-6-[(2S,4S,5R)-2-[2-(4-Methyl-2-nitrophenoxy)-2-propanyl]-4-(3-pyridinyl)-1,3-dioxan-5-yl]-4-hexenoic acid

More details:

Search ChemSpider:

Search Google: