ChemSpider 2D Image | 2-Amino-5-phenyl-3-thiophenecarbohydrazide | C11H11N3OS

2-Amino-5-phenyl-3-thiophenecarbohydrazide

  • Molecular FormulaC11H11N3OS
  • Average mass233.290 Da
  • Monoisotopic mass233.062286 Da
  • ChemSpider ID643767

More details:

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

2-Amino-5-phenyl-3-thiophencarbohydrazid [German] [ACD/IUPAC Name]
2-Amino-5-phenyl-3-thiophenecarbohydrazide [ACD/IUPAC Name]
2-Amino-5-phényl-3-thiophènecarbohydrazide [French] [ACD/IUPAC Name]
2-Amino-5-phenyl-3-thiophenecarboxylic acid hydrazide
2-amino-5-phenylthiophene-3-carbohydrazide
3-Thiophenecarboxylic acid, 2-amino-5-phenyl-, hydrazide [ACD/Index Name]
T5SJ BZ CVMZ ER [WLN]
111849-29-7 [RN]
3-Thiophenecarboxylicacid, 2-amino-5-phenyl-, hydrazide
MFCD04110499 [MDL number]

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

ZINC00160425 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.683
Molar Refractivity: 66.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 2.97
ACD/KOC (pH 5.5): 75.68
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 3.00
ACD/KOC (pH 7.4): 76.39
Polar Surface Area: 109 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 63.9±3.0 dyne/cm
Molar Volume: 174.0±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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-009  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  3764
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6156e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.680E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -14.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5308
   Biowin2 (Non-Linear Model)     :   0.3985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5707  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4077  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4633
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2039
 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):  1.89E-005 Pa (1.42E-007 mm Hg)
  Log Koa (Koawin est  ): 15.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.158 
       Octanol/air (Koa) model:  484 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.851 
       Mackay model           :  0.927 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.3202 E-12 cm3/molecule-sec
      Half-Life =     0.526 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.316 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.889 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  563.7
      Log Koc:  2.751 

 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 = 0.102 (BCF = 1.266)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.575E+012  hours   (2.74E+011 days)
    Half-Life from Model Lake : 7.173E+013  hours   (2.989E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.61e-008       12.6         1000       
   Water     40.2            900          1000       
   Soil      59.7            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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