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Search term: MF = 'C_{27}H_{31}NO_{6}'
ChemSpider 2D Image | 2-Isopropoxyethyl 2,7,7-trimethyl-5-oxo-4-(4-oxo-4H-chromen-3-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C27H31NO6

2-Isopropoxyethyl 2,7,7-trimethyl-5-oxo-4-(4-oxo-4H-chromen-3-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

  • Molecular FormulaC27H31NO6
  • Average mass465.538 Da
  • Monoisotopic mass465.215149 Da
  • ChemSpider ID2148778

More details:

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

2,7,7-Triméthyl-5-oxo-4-(4-oxo-4H-chromén-3-yl)-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate de 2-isopropoxyéthyle [French] [ACD/IUPAC Name]
2-Isopropoxyethyl 2,7,7-trimethyl-5-oxo-4-(4-oxo-4H-chromen-3-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
2-Isopropoxyethyl 2,7,7-trimethyl-5-oxo-4-(4-oxo-4H-chromen-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
2-Isopropoxyethyl-2,7,7-trimethyl-5-oxo-4-(4-oxo-4H-chromen-3-yl)-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-5-oxo-4-(4-oxo-4H-1-benzopyran-3-yl)-, 2-(1-methylethoxy)ethyl ester [ACD/Index Name]
2-(propan-2-yloxy)ethyl 2,7,7-trimethyl-5-oxo-4-(4-oxo-4H-chromen-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
2,7,7-Trimethyl-5-oxo-4-(4-oxo-4H-chromen-3-yl)-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid 2-isopropoxy-ethyl ester
2-propan-2-yloxyethyl 2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
312622-81-4 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 604.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.9±3.0 kJ/mol
    Flash Point: 319.3±31.5 °C
    Index of Refraction: 1.589
    Molar Refractivity: 125.6±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 3.64
    ACD/BCF (pH 5.5): 341.73
    ACD/KOC (pH 5.5): 2265.77
    ACD/LogD (pH 7.4): 3.64
    ACD/BCF (pH 7.4): 341.74
    ACD/KOC (pH 7.4): 2265.83
    Polar Surface Area: 91 Å2
    Polarizability: 49.8±0.5 10-24cm3
    Surface Tension: 50.9±5.0 dyne/cm
    Molar Volume: 372.8±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.76E-013  (Modified Grain method)
    Subcooled liquid VP: 2.45E-010 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):  4.675
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2539 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.148E-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)         :   0.4682
   Biowin2 (Non-Linear Model)     :   0.0977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0111  (months      )
   Biowin4 (Primary Survey Model) :   3.3178  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3451
   Biowin6 (MITI Non-Linear Model):   0.0227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1796
 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):  3.27E-008 Pa (2.45E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  91.8 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.9534 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.474998 E-17 cm3/molecule-sec
      Half-Life =     0.056 Days (at 7E11 mol/cm3)
      Half-Life =      1.343 Hrs
   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    :  1648
      Log Koc:  3.217 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.257E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.159  years  
  Kb Half-Life at pH 7:      51.593  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.537 (BCF = 34.46)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.101E+010  hours   (4.586E+008 days)
    Half-Life from Model Lake : 1.201E+011  hours   (5.003E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.00275         0.623        1000       
   Water     9.26            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  2.78            1.3e+004     0          
     Persistence Time: 2.62e+003 hr

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