ChemSpider 2D Image | Tetramethylrhodamine-5-maleimide | C28H25N3O5

Tetramethylrhodamine-5-maleimide

  • Molecular FormulaC28H25N3O5
  • Average mass483.515 Da
  • Monoisotopic mass483.179413 Da
  • ChemSpider ID4451283

More details:

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

Tetramethylrhodamine-5-maleimide
2-[3,6-Bis(dimethylamino)-1H-xanthen-9-yl]-5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoesäure [German] [ACD/IUPAC Name]
2-[3,6-Bis(dimethylamino)-1H-xanthen-9-yl]-5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoic acid [ACD/IUPAC Name]
Acide 2-[3,6-bis(diméthylamino)-1H-xanthén-9-yl]-5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[3,6-bis(dimethylamino)-1H-xanthen-9-yl]-5-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)- [ACD/Index Name]
TMR
174568-67-3 [RN]
RHO

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

Density: 1.4±0.1 g/cm3
Boiling Point: 725.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.1±3.0 kJ/mol
Flash Point: 392.3±32.9 °C
Index of Refraction: 1.720
Molar Refractivity: 133.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 4.22
ACD/KOC (pH 5.5): 23.25
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.55
Polar Surface Area: 90 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 73.8±5.0 dyne/cm
Molar Volume: 337.8±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  732.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-017  (Modified Grain method)
    Subcooled liquid VP: 2.3E-014 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):  3.638
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3337 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.854E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -17.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4156
   Biowin2 (Non-Linear Model)     :   0.0258
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6508  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6590  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2284
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1750
 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):  3.07E-012 Pa (2.3E-014 mm Hg)
  Log Koa (Koawin est  ): 20.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E+005 
       Octanol/air (Koa) model:  7.69E+007 
   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 = 561.3382 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.719 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  3792.112793 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.435 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    :  2.128E+004
      Log Koc:  4.328 

 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: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.554E+016  hours   (1.064E+015 days)
    Half-Life from Model Lake : 2.787E+017  hours   (1.161E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       1.06e-005       0.00714      1000       
   Water     8.69            4.32e+003    1000       
   Soil      91.2            8.64e+003    1000       
   Sediment  0.154           3.89e+004    0          
     Persistence Time: 5.43e+003 hr

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