ChemSpider 2D Image | 2-Hydroxy-7-isopropyl-3,5-bis(4-morpholinylmethyl)-2,4,6-cycloheptatrien-1-one | C20H30N2O4

2-Hydroxy-7-isopropyl-3,5-bis(4-morpholinylmethyl)-2,4,6-cycloheptatrien-1-one

  • Molecular FormulaC20H30N2O4
  • Average mass362.463 Da
  • Monoisotopic mass362.220551 Da
  • ChemSpider ID33860

More details:






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

2,4,6-Cycloheptatrien-1-one, 2-hydroxy-7-(1-methylethyl)-3,5-bis(4-morpholinylmethyl)- [ACD/Index Name]
2-Hydroxy-7-isopropyl-3,5-bis(4-morpholinylmethyl)-2,4,6-cycloheptatrien-1-on [German] [ACD/IUPAC Name]
2-Hydroxy-7-isopropyl-3,5-bis(4-morpholinylmethyl)-2,4,6-cycloheptatrien-1-one [ACD/IUPAC Name]
2-Hydroxy-7-isopropyl-3,5-bis(4-morpholinylméthyl)-2,4,6-cycloheptatrién-1-one [French] [ACD/IUPAC Name]
2,4,6-Cycloheptatrien-1-one, 5,7-bis(morpholinomethyl)-2-hydroxy-3-isopropyl-
34723-12-1 [RN]
36170-25-9 [RN]
3-Isopropyl-5,7-dimorpholinomethyltropolone
5,7-Bis(morpholinomethyl)-2-hydroxy-3-isopropyl-2,4,6-cycloheptatrien-1-one

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

BRN 0625303 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 517.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.0±6.0 kJ/mol
Flash Point: 267.0±30.1 °C
Index of Refraction: 1.562
Molar Refractivity: 99.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): -0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.14
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 2.14
ACD/KOC (pH 7.4): 44.01
Polar Surface Area: 62 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 306.0±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) =  0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-012  (Modified Grain method)
    Subcooled liquid VP: 2.48E-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):  1716
       log Kow used: 0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10528 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.44E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.337E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (KowWin est)
  Log Kaw used:  -13.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3647
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0087  (months      )
   Biowin4 (Primary Survey Model) :   2.8365  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0349
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4674
 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):  3.31E-008 Pa (2.48E-010 mm Hg)
  Log Koa (Koawin est  ): 14.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  90.7 
       Octanol/air (Koa) model:  25.8 
   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 = 411.5000 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.715 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.360001 E-17 cm3/molecule-sec
      Half-Life =     0.032 Days (at 7E11 mol/cm3)
      Half-Life =     46.670 Min
   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    :  17.83
      Log Koc:  1.251 

 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: 0.56 (estimated)

 Volatilization from Water:
    Henry LC:  8.44E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.321E+012  hours   (5.503E+010 days)
    Half-Life from Model Lake : 1.441E+013  hours   (6.003E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.7e-005        0.346        1000       
   Water     47              1.44e+003    1000       
   Soil      52.9            2.88e+003    1000       
   Sediment  0.0947          1.3e+004     0          
     Persistence Time: 1.21e+003 hr




                    

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