ChemSpider 2D Image | 2-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]acetic acid | C28H27NO5

2-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]acetic acid

  • Molecular FormulaC28H27NO5
  • Average mass457.518 Da
  • Monoisotopic mass457.188934 Da
  • ChemSpider ID2149213

More details:

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

[4-(2,2-Dimethyl-4-oxo-1,2,3,4,5,6-hexahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]acetic acid [ACD/IUPAC Name]
[4-(2,2-Dimethyl-4-oxo-1,2,3,4,5,6-hexahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]essigsäure [German] [ACD/IUPAC Name]
2-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]acetic acid
Acetic acid, 2-[4-(1,2,3,4,5,6-hexahydro-2,2-dimethyl-4-oxobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]- [ACD/Index Name]
Acide [4-(2,2-diméthyl-4-oxo-1,2,3,4,5,6-hexahydrobenzo[a]phénanthridin-5-yl)-2-méthoxyphénoxy]acétique [French] [ACD/IUPAC Name]
[4-(2,2-Dimethyl-4-oxo-1,2,3,4,5,6-hexahydro-benzo[a]phenanthridin-5-yl)-2-methoxy-phenoxy]-acetic acid
2-[4-(2,2-dimethyl-4-oxo(1,2,3,5,6-pentahydrobenzo[a]phenanthridin-5-yl))-2-methoxyphenoxy]acetic acid

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

A1878/0079051 [DBID]
BAS 00548291 [DBID]
BIM-0035866.P001 [DBID]
CBMicro_035967 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 672.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.8±3.0 kJ/mol
Flash Point: 360.4±31.5 °C
Index of Refraction: 1.671
Molar Refractivity: 128.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 15.90
ACD/KOC (pH 5.5): 55.96
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.67
Polar Surface Area: 85 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 62.7±5.0 dyne/cm
Molar Volume: 344.6±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-014  (Modified Grain method)
    Subcooled liquid VP: 7.31E-012 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):  0.2545
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011791 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.862E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -16.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4554
   Biowin2 (Non-Linear Model)     :   0.0808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0669  (months      )
   Biowin4 (Primary Survey Model) :   3.4434  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1046
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9036
 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):  9.75E-010 Pa (7.31E-012 mm Hg)
  Log Koa (Koawin est  ): 21.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.08E+003 
       Octanol/air (Koa) model:  3.57E+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 = 290.7179 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.490 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 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    :  7.329E+004
      Log Koc:  4.865 

 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: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.128E+015  hours   (4.701E+013 days)
    Half-Life from Model Lake : 1.231E+016  hours   (5.128E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       1.09e-006       0.229        1000       
   Water     6.8             1.44e+003    1000       
   Soil      79.3            2.88e+003    1000       
   Sediment  13.9            1.3e+004     0          
     Persistence Time: 3.31e+003 hr

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