ChemSpider 2D Image | Nile Red | C20H18N2O2

Nile Red

  • Molecular FormulaC20H18N2O2
  • Average mass318.369 Da
  • Monoisotopic mass318.136841 Da
  • ChemSpider ID58681

More details:



Featured data source



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

230-966-0 [EINECS]
538-75-0 [RN]
5H-Benzo(a)phenoxazin-5-one, 9-(diethylamino)-
5H-Benzo[a]phenoxazin-5-one, 9-(diethylamino)- [ACD/Index Name]
7385-67-3 [RN]
9-(Diethylamino)-5H-benzo(a)phenoxazin-5-one
9-(Diethylamino)-5H-benzo[a]phenoxazin-5-on [German] [ACD/IUPAC Name]
9-(Diethylamino)-5H-benzo[a]phenoxazin-5-one [ACD/IUPAC Name]
9-(Diéthylamino)-5H-benzo[a]phénoxazin-5-one [French] [ACD/IUPAC Name]
More...

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

19123_FLUKA [DBID]
685178_ALDRICH [DBID]
72485_FLUKA [DBID]
EU-0033288 [DBID]
MolMap_000038 [DBID]
N3013_SIGMA [DBID]
NSC 3507 [DBID]
ZINC04252847 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      An organic heterotetracyclic compound that is 5<element>H</element>-benzo[<ital>a</ital>]phenoxazin-5-one substituted at position 9 by a diethylamino group. ChEBI CHEBI:52169
      An organic heterotetracyclic compound that is 5H-benzo[a]phenoxazin-5-one substituted at position 9 by a diethylamino group. ChEBI CHEBI:52169
    • Bio Activity:

      Biochemical assay reagents MedChem Express HY-D0718
      Biochemical Reagent MedChem Express HY-D0718
      Biochemical Reagent; MedChem Express HY-D0718
      Biochemicals & small molecules Hello Bio HB0810
      Imaging, dyes, stains & labels/Labels, stains & dyes Hello Bio HB0810
      Nile red is used to localize and quantitate lipids, particularly neutral lipid droplets within cells. MedChem Express HY-D0718
      Nile red is used to localize and quantitate lipids, particularly neutral lipid droplets within cells. Nile red is almost nonfluorescent in water and other polar solvents but undergoes fluorescence enhancement and large absorption and emission blue shifts in nonpolar environments (excitation/emission maxima ~552/636 nm in methanol). MedChem Express HY-D0718
      Photostable polarity-sensitive fluorescent probe Hello Bio HB0810
      Photostable polarity-sensitive fluorescent probe. Phenoxazone dye that fluoresces intensely in variety of colours. Selective fluorescent stain for intracellular lipid droplets. Hello Bio HB0810
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 484.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 246.9±28.7 °C
Index of Refraction: 1.644
Molar Refractivity: 93.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1388.99
ACD/KOC (pH 5.5): 6105.40
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1450.63
ACD/KOC (pH 7.4): 6376.32
Polar Surface Area: 42 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 45.8±7.0 dyne/cm
Molar Volume: 258.0±7.0 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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.61E-009  (Modified Grain method)
    Subcooled liquid VP: 4.15E-007 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):  1.737
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17872 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.835E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -8.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5295
   Biowin2 (Non-Linear Model)     :   0.1257
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1602  (months      )
   Biowin4 (Primary Survey Model) :   3.1553  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1565
   Biowin6 (MITI Non-Linear Model):   0.0271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3013
 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):  5.53E-005 Pa (4.15E-007 mm Hg)
  Log Koa (Koawin est  ): 12.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0542 
       Octanol/air (Koa) model:  0.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.662 
       Mackay model           :  0.813 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.1220 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.517 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 0.737 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8551
      Log Koc:  3.932 

 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 = 1.833 (BCF = 68.15)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.859E+006  hours   (2.025E+005 days)
    Half-Life from Model Lake : 5.301E+007  hours   (2.209E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.00315         1            1000       
   Water     8.44            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  6.3             1.3e+004     0          
     Persistence Time: 2.8e+003 hr




                    

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