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Search term: MF = 'C_{8}H_{7}N_{3}O_{2}S'
ChemSpider 2D Image | N'-(Cyanoacetyl)-2-thiophenecarbohydrazide | C8H7N3O2S

N'-(Cyanoacetyl)-2-thiophenecarbohydrazide

  • Molecular FormulaC8H7N3O2S
  • Average mass209.225 Da
  • Monoisotopic mass209.025894 Da
  • ChemSpider ID4144112

More details:

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

2-Thiophenecarboxylic acid, 2-(2-cyanoacetyl)hydrazide [ACD/Index Name]
848369-73-3 [RN]
N'-(2-Cyanoacétyl)-2-thiophènecarbohydrazide [French] [ACD/IUPAC Name]
N'-(2-cyanoacetyl)thiophene-2-carbohydrazide
N'-(Cyanacetyl)-2-thiophencarbohydrazid [German] [ACD/IUPAC Name]
N'-(Cyanoacetyl)-2-thiophenecarbohydrazide [ACD/IUPAC Name]
MFCD01007924 [MDL number]
N`-(2-CYANOACETYL)THIOPHENE-2-CARBOHYDRAZIDE

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

ZINC04207207 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 534.6±46.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.1±29.0 °C
Index of Refraction: 1.589
Molar Refractivity: 51.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.34
ACD/LogD (pH 5.5): -0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.39
ACD/LogD (pH 7.4): -2.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 110 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 61.5±3.0 dyne/cm
Molar Volume: 151.6±3.0 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) =  0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-009  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  9916
       log Kow used: 0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.748E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.39  (KowWin est)
  Log Kaw used:  -12.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9549
   Biowin2 (Non-Linear Model)     :   0.9908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6544  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4807  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1376
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5758
 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):  1.33E-005 Pa (1E-007 mm Hg)
  Log Koa (Koawin est  ): 12.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.225 
       Octanol/air (Koa) model:  1.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.89 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.8206 E-12 cm3/molecule-sec
      Half-Life =     0.540 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.476 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.64
      Log Koc:  1.472 

 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: 0.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.915E+010  hours   (3.298E+009 days)
    Half-Life from Model Lake : 8.634E+011  hours   (3.598E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.88e-006       13           1000       
   Water     44.8            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 994 hr

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