ChemSpider 2D Image | Rhodamine B hydrazide | C28H32N4O2

Rhodamine B hydrazide

  • Molecular FormulaC28H32N4O2
  • Average mass456.579 Da
  • Monoisotopic mass456.252533 Da
  • ChemSpider ID3415063

More details:

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

2-Amino-3',6'-bis(diethylamino)spiro[isoindole-1,9'-xanthen]-3(2H)-on [German] [ACD/IUPAC Name]
2-Amino-3',6'-bis(diethylamino)spiro[isoindole-1,9'-xanthen]-3(2H)-one [ACD/IUPAC Name]
2-Amino-3',6'-bis(diéthylamino)spiro[isoindole-1,9'-xanthen]-3(2H)-one [French] [ACD/IUPAC Name]
74317-53-6 [RN]
Rhodamine B hydrazide
Spiro[1H-isoindole-1,9'-[9H]xanthen]-3(2H)-one, 2-amino-3',6'-bis(diethylamino)- [ACD/Index Name]

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

83684_FLUKA [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 643.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.9±3.0 kJ/mol
    Flash Point: 342.8±34.3 °C
    Index of Refraction: 1.680
    Molar Refractivity: 135.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.99
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 520.55
    ACD/KOC (pH 5.5): 1514.08
    ACD/LogD (pH 7.4): 5.25
    ACD/BCF (pH 7.4): 5600.25
    ACD/KOC (pH 7.4): 16289.08
    Polar Surface Area: 62 Å2
    Polarizability: 53.7±0.5 10-24cm3
    Surface Tension: 64.3±5.0 dyne/cm
    Molar Volume: 358.3±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) =  6.04
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  609.48  (Adapted Stein & Brown method)
        Melting Pt (deg C):  263.74  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.01E-013  (Modified Grain method)
        Subcooled liquid VP: 4.17E-011 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):  0.0007245
           log Kow used: 6.04 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.067227 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.78E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.375E-011 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.04  (KowWin est)
      Log Kaw used:  -15.811  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.851
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0676
       Biowin2 (Non-Linear Model)     :   0.0006
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.4103  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.5367  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.6445
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.6385
     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):  5.56E-009 Pa (4.17E-011 mm Hg)
      Log Koa (Koawin est  ): 21.851
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  540 
           Octanol/air (Koa) model:  1.74E+009 
       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 = 250.4139 E-12 cm3/molecule-sec
          Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.513 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       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    :  6.314E+006
          Log Koc:  6.800 
     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 = 3.954 (BCF = 8991)
           log Kow used: 6.04 (estimated)
     Volatilization from Water:
        Henry LC:  3.78E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  3.31E+014  hours   (1.379E+013 days)
        Half-Life from Model Lake : 3.611E+015  hours   (1.504E+014 days)
     Removal In Wastewater Treatment:
        Total removal:              92.32  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    91.55  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       1.53e-007       1.03         1000       
       Water     1.15            4.32e+003    1000       
       Soil      60.1            8.64e+003    1000       
       Sediment  38.7            3.89e+004    0          
         Persistence Time: 1.31e+004 hr

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