ChemSpider 2D Image | (2E)-2-(3',6'-Dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-ylidene)hydrazinecarbothioamide | C21H15N3O4S

(2E)-2-(3',6'-Dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-ylidene)hydrazinecarbothioamide

  • Molecular FormulaC21H15N3O4S
  • Average mass405.427 Da
  • Monoisotopic mass405.078339 Da
  • ChemSpider ID5006992

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(3',6'-Dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-yliden)hydrazincarbothioamid [German] [ACD/IUPAC Name]
(2E)-2-(3',6'-Dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-ylidene)hydrazinecarbothioamide [ACD/IUPAC Name]
(2E)-2-(3',6'-Dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-ylidène)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2-(3',6'-dihydroxyspiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-ylidene)-, (2E)- [ACD/Index Name]
({3',6'-DIHYDROXY-3H-SPIRO[2-BENZOFURAN-1,9'-XANTHENE]-3-YLIDENE}AMINO)THIOUREA
[(3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-ylidene)amino]thiourea
3',6'-DIHYDROXYSPIRO[2-BENZOFURAN-1,9'-XANTHENE]-3-YLIDENEAMINOTHIOUREA
75323-82-9 [RN]
FLTHS
FLUORESCEIN THIOSEMICARBAZIDE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 644.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.5±3.0 kJ/mol
Flash Point: 343.6±34.3 °C
Index of Refraction: 1.777
Molar Refractivity: 106.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 264.77
ACD/KOC (pH 5.5): 1886.91
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 243.18
ACD/KOC (pH 7.4): 1733.11
Polar Surface Area: 141 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 66.9±7.0 dyne/cm
Molar Volume: 255.7±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-015  (Modified Grain method)
    Subcooled liquid VP: 8.97E-013 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):  0.1287
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0701 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.103E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -19.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9443
   Biowin2 (Non-Linear Model)     :   0.9076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0915  (months      )
   Biowin4 (Primary Survey Model) :   3.4713  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1061
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6809
 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):  1.2E-010 Pa (8.97E-013 mm Hg)
  Log Koa (Koawin est  ): 23.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51E+004 
       Octanol/air (Koa) model:  1.7E+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 = 284.2800 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.090 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    :  4.96E+005
      Log Koc:  5.695 

 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 = 2.738 (BCF = 546.8)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.156E+018  hours   (4.816E+016 days)
    Half-Life from Model Lake : 1.261E+019  hours   (5.254E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       7.84e-009       0.903        1000       
   Water     7.76            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  6.98            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

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