ChemSpider 2D Image | N-Phenyl-2-(2-thienylcarbonyl)hydrazinecarboxamide | C12H11N3O2S

N-Phenyl-2-(2-thienylcarbonyl)hydrazinecarboxamide

  • Molecular FormulaC12H11N3O2S
  • Average mass261.300 Da
  • Monoisotopic mass261.057190 Da
  • ChemSpider ID638076

More details:

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

2-Thiophenecarboxylic acid, 2-[(phenylamino)carbonyl]hydrazide [ACD/Index Name]
N-Phenyl-2-(2-thienylcarbonyl)hydrazincarboxamid [German] [ACD/IUPAC Name]
N-Phenyl-2-(2-thienylcarbonyl)hydrazinecarboxamide [ACD/IUPAC Name]
N-Phényl-2-(2-thiénylcarbonyl)hydrazinecarboxamide [French] [ACD/IUPAC Name]
N-phenyl-2-(thiophen-2-ylcarbonyl)hydrazinecarboxamide
1-(2-THIENYLCARBONYL)-4-PHENYLSEMICARBAZIDE
1-phenyl-3-(thiophene-2-carbonylamino)urea
91872-16-1 [RN]
MFCD00245619 [MDL number]
MS-7172
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00143240 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.675
    Molar Refractivity: 71.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.64
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 5.96
    ACD/KOC (pH 5.5): 124.88
    ACD/LogD (pH 7.4): 1.29
    ACD/BCF (pH 7.4): 5.49
    ACD/KOC (pH 7.4): 115.10
    Polar Surface Area: 98 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 62.2±3.0 dyne/cm
    Molar Volume: 189.0±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.88E-010  (Modified Grain method)
    Subcooled liquid VP: 4.36E-008 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):  396.1
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5954.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.236E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -13.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7512
   Biowin2 (Non-Linear Model)     :   0.7498
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6437  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4756  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3725
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2908
 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):  5.81E-006 Pa (4.36E-008 mm Hg)
  Log Koa (Koawin est  ): 15.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.516 
       Octanol/air (Koa) model:  2.1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.8454 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.219 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  239.3
      Log Koc:  2.379 

 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 = 0.845 (BCF = 6.992)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.23E+012  hours   (1.346E+011 days)
    Half-Life from Model Lake : 3.524E+013  hours   (1.468E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       8.13e-008       4.44         1000       
   Water     22.9            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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