ChemSpider 2D Image | 4-[(Dipropylamino)methyl]-3-hydroxy-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one | C20H27NO3

4-[(Dipropylamino)methyl]-3-hydroxy-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one

  • Molecular FormulaC20H27NO3
  • Average mass329.433 Da
  • Monoisotopic mass329.199097 Da
  • ChemSpider ID4626039

More details:






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

4-[(Dipropylamino)methyl]-3-hydroxy-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
4-[(Dipropylamino)methyl]-3-hydroxy-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
4-[(Dipropylamino)méthyl]-3-hydroxy-7,8,9,10-tétrahydro-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-6-one, 4-[(dipropylamino)methyl]-7,8,9,10-tetrahydro-3-hydroxy- [ACD/Index Name]
4-[(dipropylamino)methyl]-3-hydroxy-7,8,9,10-tetrahydrobenzo[1,2-c]chromen-6-one
4-[(dipropylamino)methyl]-3-hydroxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
632291-08-8 [RN]
AC1NVUXU
AGN-PC-0LRC6J
AKOS002351595
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 503.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 258.2±30.1 °C
Index of Refraction: 1.587
Molar Refractivity: 94.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 5.64
ACD/KOC (pH 5.5): 21.37
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 226.13
ACD/KOC (pH 7.4): 856.22
Polar Surface Area: 50 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 51.1±5.0 dyne/cm
Molar Volume: 280.3±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-010  (Modified Grain method)
    Subcooled liquid VP: 1.58E-008 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):  58.77
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.642 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.601E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -10.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6754
   Biowin2 (Non-Linear Model)     :   0.7495
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4129  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3531  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2933
   Biowin6 (MITI Non-Linear Model):   0.1119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7196
 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):  2.11E-006 Pa (1.58E-008 mm Hg)
  Log Koa (Koawin est  ): 14.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42 
       Octanol/air (Koa) model:  59.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.3197 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.507 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.118E+004
      Log Koc:  4.960 

 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 = 2.667 (BCF = 464.5)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.522E+008  hours   (1.884E+007 days)
    Half-Life from Model Lake : 4.933E+009  hours   (2.055E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.000569        0.0252       1000       
   Water     13.3            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  7.43            8.1e+003     0          
     Persistence Time: 1.42e+003 hr




                    

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