ChemSpider 2D Image | 1,5-diphenyl-3-thiocarbonohydrazide | C13H14N4S

1,5-diphenyl-3-thiocarbonohydrazide

  • Molecular FormulaC13H14N4S
  • Average mass258.342 Da
  • Monoisotopic mass258.093903 Da
  • ChemSpider ID2297334

More details:

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

1,5-diphenyl-3-thiocarbonohydrazide
622-03-7 [RN]
Carbonothioic dihydrazide, N'',N'''-diphenyl- [ACD/Index Name]
N'',N'''-Diphenylthiocarbonohydrazid
N'',N'''-Diphenylthiocarbonohydrazid [German] [ACD/IUPAC Name]
N'',N'''-Diphenylthiocarbonohydrazide [ACD/IUPAC Name]
N'',N'''-Diphénylthiocarbonohydrazide [French] [ACD/IUPAC Name]
[622-03-7] [RN]
1 5-diphenyl-3-thiocarbohydrazide
1,3-BIS(PHENYLAMINO)THIOUREA
More...

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

AI3-00863 [DBID]
BRN 0752040 [DBID]
NSC 688 [DBID]
NSC688 [DBID]
USAF EK-3110 [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: 383.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 186.0±23.2 °C
Index of Refraction: 1.749
Molar Refractivity: 79.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.56
ACD/KOC (pH 5.5): 428.97
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 17.97
ACD/KOC (pH 7.4): 229.63
Polar Surface Area: 80 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 68.9±3.0 dyne/cm
Molar Volume: 195.4±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-007  (Modified Grain method)
    Subcooled liquid VP: 5.22E-006 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):  159.8
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1022.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.39E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.488E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -10.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8807
   Biowin2 (Non-Linear Model)     :   0.9497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6723  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4848  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3472
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3181
 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):  0.000696 Pa (5.22E-006 mm Hg)
  Log Koa (Koawin est  ): 12.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00431 
       Octanol/air (Koa) model:  2.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.135 
       Mackay model           :  0.256 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.3159 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2808
      Log Koc:  3.448 

 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 = 1.215 (BCF = 16.41)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  8.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.122E+009  hours   (4.673E+007 days)
    Half-Life from Model Lake : 1.224E+010  hours   (5.098E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       8.31e-006       1.21         1000       
   Water     16.1            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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