ChemSpider 2D Image | 1-((2-(Dimethylamino)ethyl)amino)-7-hydroxy-4-(hydroxymethyl)-9H-xanthen-9-one | C18H20N2O4

1-((2-(Dimethylamino)ethyl)amino)-7-hydroxy-4-(hydroxymethyl)-9H-xanthen-9-one

  • Molecular FormulaC18H20N2O4
  • Average mass328.362 Da
  • Monoisotopic mass328.142303 Da
  • ChemSpider ID299026

More details:

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

1-((2-(Dimethylamino)ethyl)amino)-7-hydroxy-4-(hydroxymethyl)-9H-xanthen-9-one
1-{[2-(Dimethylamino)ethyl]amino}-7-hydroxy-4-(hydroxymethyl)-9H-xanthen-9-on [German] [ACD/IUPAC Name]
1-{[2-(Dimethylamino)ethyl]amino}-7-hydroxy-4-(hydroxymethyl)-9H-xanthen-9-one [ACD/IUPAC Name]
1-{[2-(Diméthylamino)éthyl]amino}-7-hydroxy-4-(hydroxyméthyl)-9H-xanthén-9-one [French] [ACD/IUPAC Name]
86455-98-3 [RN]
9H-Xanthen-9-one, 1-[[2-(dimethylamino)ethyl]amino]- 7-hydroxy-4-(hydroxymethyl)-
9H-Xanthen-9-one, 1-[[2-(dimethylamino)ethyl]amino]-7-hydroxy-4-(hydroxymethyl)- [ACD/Index Name]
[86455-98-3] [RN]
1-(2-dimethylaminoethylamino)-7-hydroxy-4-(hydroxymethyl)xanthen-9-one
1-(2-Dimethylamino-ethylamino)-7-hydroxy-4-hydroxymethyl-xanthen-9-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS014176 [DBID]
AIDS-014176 [DBID]
NCI60_003200 [DBID]
NSC 355184 [DBID]
NSC355184 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 575.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.7±3.0 kJ/mol
    Flash Point: 302.0±30.1 °C
    Index of Refraction: 1.676
    Molar Refractivity: 91.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.70
    ACD/LogD (pH 5.5): -1.31
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.00
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.14
    Polar Surface Area: 82 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 67.4±3.0 dyne/cm
    Molar Volume: 242.1±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-012  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  88.4
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22678 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.038E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -19.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5655
   Biowin2 (Non-Linear Model)     :   0.1232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2195  (months      )
   Biowin4 (Primary Survey Model) :   3.2016  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1161
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1086
 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):  1.99E-008 Pa (1.49E-010 mm Hg)
  Log Koa (Koawin est  ): 22.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  151 
       Octanol/air (Koa) model:  1.07E+010 
   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 = 227.0470 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 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    :  502.6
      Log Koc:  2.701 

 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 = 0.022 (BCF = 1.052)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.563E+018  hours   (1.068E+017 days)
    Half-Life from Model Lake : 2.796E+019  hours   (1.165E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       1.82e-011       1.13         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.212           1.3e+004     0          
     Persistence Time: 2.62e+003 hr

    Click to predict properties on the Chemicalize site


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