Found 984 results

Search term: MF = 'C_{25}H_{32}N_{2}O_{6}'

ChemSpider 2D Image | 3-(2-Methoxyethyl) 6-methyl 4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3,6-quinolinedicarboxylate | C25H32N2O6

3-(2-Methoxyethyl) 6-methyl 4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3,6-quinolinedicarboxylate

  • Molecular FormulaC25H32N2O6
  • Average mass456.531 Da
  • Monoisotopic mass456.226044 Da
  • ChemSpider ID4480164

More details:






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

3-(2-Methoxyethyl) 6-methyl 4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3,6-quinolinedicarboxylate [ACD/IUPAC Name]
3-(2-Methoxyethyl)-6-methyl-4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3,6-chinolindicarboxylat [German] [ACD/IUPAC Name]
3,6-Quinolinedicarboxylic acid, 4-[4-(dimethylamino)phenyl]-1,4,5,6,7,8-hexahydro-2,7-dimethyl-5-oxo-, 3-(2-methoxyethyl) 6-methyl ester [ACD/Index Name]
4-[4-(Diméthylamino)phényl]-2,7-diméthyl-5-oxo-1,4,5,6,7,8-hexahydro-3,6-quinoléinedicarboxylate de 3-(2-méthoxyéthyle) et de 6-méthyle [French] [ACD/IUPAC Name]
3-(2-methoxyethyl) 6-methyl 4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
methyl 4-[4-(dimethylamino)phenyl]-3-[(2-methoxyethyl)oxycarbonyl]-2,7-dimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-6-carboxylate
MFCD06193909

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

EU-0022097 [DBID]
UNM000000769001 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 599.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 316.3±30.1 °C
Index of Refraction: 1.572
Molar Refractivity: 122.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 167.82
ACD/KOC (pH 5.5): 1273.71
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 211.71
ACD/KOC (pH 7.4): 1606.78
Polar Surface Area: 94 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 372.7±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-011  (Modified Grain method)
    Subcooled liquid VP: 4.02E-009 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):  95.72
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1137.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.669E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5413
   Biowin2 (Non-Linear Model)     :   0.5662
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1343  (months      )
   Biowin4 (Primary Survey Model) :   3.3018  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2781
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2966
 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):  5.36E-007 Pa (4.02E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.6 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 371.1758 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.748 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  371.7
      Log Koc:  2.570 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.291E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.118  years  
  Kb Half-Life at pH 7:      51.180  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.246 (BCF = 17.64)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 7.494E+009  hours   (3.122E+008 days)
    Half-Life from Model Lake : 8.175E+010  hours   (3.406E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       0.000312        0.504        1000       
   Water     14.4            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  0.131           1.3e+004     0          
     Persistence Time: 2.36e+003 hr




                    

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