ChemSpider 2D Image | 1-(2-Aminoethyl)-3-(3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)thiourea | C23H19N3O5S

1-(2-Aminoethyl)-3-(3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)thiourea

  • Molecular FormulaC23H19N3O5S
  • Average mass449.479 Da
  • Monoisotopic mass449.104553 Da
  • ChemSpider ID2300903

More details:






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

1-(2-Aminoethyl)-3-(3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)thioharnstoff [German] [ACD/IUPAC Name]
1-(2-Aminoethyl)-3-(3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)thiourea [ACD/IUPAC Name]
1-(2-Aminoéthyl)-3-(3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-(2-aminoethyl)-N'-(3',6'-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-5-yl)- [ACD/Index Name]
1-(2-aminoethyl)-3-(3',6'-dihydroxy-3-oxo-3h-spiro[isobenzofuran-1,9'-xanthene]-5-yl)thiourea
3-(2-aminoethyl)-1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea
3-(2-AMINOETHYL)-1-{3',6'-DIHYDROXY-3-OXO-3H-SPIRO[2-BENZOFURAN-1,9'-XANTHENE]-5-YL}THIOUREA
3-(2-AMINOETHYL)-1-{3',6'-DIHYDROXY-3-OXOSPIRO[2-BENZOFURAN-1,9'-XANTHENE]-5-YL}THIOUREA
5-(N'-[2-AMINOETHYL]THIOUREIDOFLUORESCEIN)
5-(N-[2-AMINOETHYL]THIOUREIDOFLUORESCEIN)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 727.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.0±3.0 kJ/mol
Flash Point: 393.7±35.7 °C
Index of Refraction: 1.806
Molar Refractivity: 119.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.08
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 1.75
ACD/KOC (pH 7.4): 24.70
Polar Surface Area: 158 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 104.2±5.0 dyne/cm
Molar Volume: 278.9±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-018  (Modified Grain method)
    Subcooled liquid VP: 2.37E-015 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):  132.2
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5369 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.016E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -22.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2513
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1588  (months      )
   Biowin4 (Primary Survey Model) :   3.6800  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4427
   Biowin6 (MITI Non-Linear Model):   0.0593
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1843
 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):  3.16E-013 Pa (2.37E-015 mm Hg)
  Log Koa (Koawin est  ): 24.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49E+006 
       Octanol/air (Koa) model:  8.77E+011 
   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 = 305.6480 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.196 Min
   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    :  2.437E+005
      Log Koc:  5.387 

 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 = 0.682 (BCF = 4.813)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.873E+021  hours   (1.197E+020 days)
    Half-Life from Model Lake : 3.135E+022  hours   (1.306E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       2.85e-009       0.84         1000       
   Water     27.7            1.44e+003    1000       
   Soil      72.2            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.71e+003 hr




                    

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