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Search term: MF = 'C_{10}H_{9}N_{3}O_{2}S_{2}'
ChemSpider 2D Image | Ethyl 3,4-diamino-5-cyanothieno[2,3-b]thiophene-2-carboxylate | C10H9N3O2S2

Ethyl 3,4-diamino-5-cyanothieno[2,3-b]thiophene-2-carboxylate

  • Molecular FormulaC10H9N3O2S2
  • Average mass267.327 Da
  • Monoisotopic mass267.013611 Da
  • ChemSpider ID2035510

More details:

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

3,4-Diamino-5-cyanothiéno[2,3-b]thiophène-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3,4-diamino-5-cyanothieno[2,3-b]thiophene-2-carboxylate [ACD/IUPAC Name]
Ethyl-3,4-diamino-5-cyanthieno[2,3-b]thiophen-2-carboxylat [German] [ACD/IUPAC Name]
Thieno[2,3-b]thiophene-2-carboxylic acid, 3,4-diamino-5-cyano-, ethyl ester [ACD/Index Name]
148835-32-9 [RN]
AC1MBPOI
AGN-PC-0KKJZH
AKOS004909371
c10h9n3o2s2
ethyl 3,4-diamino-2-cyanothieno[2,3-b]thiophene-5-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03850673 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 498.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 255.1±28.7 °C
Index of Refraction: 1.717
Molar Refractivity: 68.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.49
ACD/KOC (pH 5.5): 640.50
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.49
ACD/KOC (pH 7.4): 640.50
Polar Surface Area: 159 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 86.2±5.0 dyne/cm
Molar Volume: 173.1±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-009  (Modified Grain method)
    Subcooled liquid VP: 2.51E-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):  656.3
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1441 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.208E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -13.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6340
   Biowin2 (Non-Linear Model)     :   0.9841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3964  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4091  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0667
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3987
 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):  3.35E-005 Pa (2.51E-007 mm Hg)
  Log Koa (Koawin est  ): 14.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0896 
       Octanol/air (Koa) model:  94.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.764 
       Mackay model           :  0.878 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.9447 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.821 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  788.7
      Log Koc:  2.897 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.377 (BCF = 2.384)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.983E+011  hours   (2.493E+010 days)
    Half-Life from Model Lake : 6.527E+012  hours   (2.719E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.05e-007       3.13         1000       
   Water     34.8            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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