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Search term: MF = 'C_{30}H_{26}N_{2}O_{4}'
ChemSpider 2D Image | JFD00244 | C30H26N2O4

JFD00244

  • Molecular FormulaC30H26N2O4
  • Average mass478.538 Da
  • Monoisotopic mass478.189270 Da
  • ChemSpider ID2095555

More details:

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

1,4-bis[(p-hydroxyphenethyl)amino]-anthraquinone
1,4-bis[2-(4-hydroxyphenyl)ethylamino]anthracene-9,10-dione
1,4-Bis{[2-(4-hydroxyphenyl)ethyl]amino}-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,4-Bis{[2-(4-hydroxyphenyl)ethyl]amino}-9,10-anthraquinone [ACD/IUPAC Name]
1,4-Bis{[2-(4-hydroxyphényl)éthyl]amino}-9,10-anthraquinone [French] [ACD/IUPAC Name]
1,4-bis{[2-(4-hydroxyphenyl)ethyl]amino}anthracene-9,10-dione
1,4-di[(4-hydroxyphenethyl)amino]-9,10-dihydroanthracene-9,10-dione
9,10-Anthracenedione, 1,4-bis[[2-(4-hydroxyphenyl)ethyl]amino]- [ACD/Index Name]
96969-83-4 [RN]
JFD00244
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 780.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.5±3.0 kJ/mol
Flash Point: 425.7±32.9 °C
Index of Refraction: 1.733
Molar Refractivity: 139.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2471.37
ACD/KOC (pH 5.5): 8297.64
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3704.04
ACD/KOC (pH 7.4): 12436.33
Polar Surface Area: 99 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 74.5±3.0 dyne/cm
Molar Volume: 349.3±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) =  7.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.68E-019  (Modified Grain method)
    Subcooled liquid VP: 9.54E-016 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):  7.812e-005
       log Kow used: 7.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0029267 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.190E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.69  (KowWin est)
  Log Kaw used:  -23.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4068
   Biowin2 (Non-Linear Model)     :   0.0039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7898  (months      )
   Biowin4 (Primary Survey Model) :   2.8384  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5605
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8695
 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):  1.27E-013 Pa (9.54E-016 mm Hg)
  Log Koa (Koawin est  ): 30.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E+007 
       Octanol/air (Koa) model:  1.24E+018 
   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 = 132.7547 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.967 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.581E+006
      Log Koc:  6.412 

 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 = 3.021 (BCF = 1051)
       log Kow used: 7.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.381E+021  hours   (2.242E+020 days)
    Half-Life from Model Lake : 5.871E+022  hours   (2.446E+021 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       1.11e-009       1.93         1000       
   Water     1.18            1.44e+003    1000       
   Soil      42.3            2.88e+003    1000       
   Sediment  56.5            1.3e+004     0          
     Persistence Time: 6.22e+003 hr

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