ChemSpider 2D Image | N'',N'''-Di-(2E)-2(1H)-naphthalenylidenethiocarbonohydrazide | C21H18N4S

N'',N'''-Di-(2E)-2(1H)-naphthalenylidenethiocarbonohydrazide

  • Molecular FormulaC21H18N4S
  • Average mass358.459 Da
  • Monoisotopic mass358.125214 Da
  • ChemSpider ID7850604
  • Double-bond stereo - Double-bond stereo


More details:






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

Carbonothioic dihydrazide, N'',N'''-di-(2E)-2(1H)-naphthalenylidene- [ACD/Index Name]
N'',N'''-Di-(2E)-2(1H)-naphtalénylidènethiocarbonohydrazide [French] [ACD/IUPAC Name]
N'',N'''-Di-(2E)-2(1H)-naphthalenylidenethiocarbonohydrazide [ACD/IUPAC Name]
N'',N'''-Di-(2E)-2(1H)-naphthalinylidenthiocarbonohydrazid [German] [ACD/IUPAC Name]
1,3-BIS(1H-NAPHTHALEN-2-YLIDENEAMINO)THIOUREA
2(1H)-Naphthalenone, thiocarbohydrazone
27766-21-8 [RN]
CARBONOTHIOIC DIHYDRAZIDE,DI-2(1H)-NAPHTHALENYLIDENE-
di-2-naphthylthiocarbazone

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

NSC 140014 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 556.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 290.5±32.9 °C
Index of Refraction: 1.691
Molar Refractivity: 108.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3170.63
ACD/KOC (pH 5.5): 11160.94
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3156.28
ACD/KOC (pH 7.4): 11110.44
Polar Surface Area: 81 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 49.6±7.0 dyne/cm
Molar Volume: 284.0±7.0 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) =  7.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-010  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  0.001289
       log Kow used: 7.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00058421 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.123E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.76  (KowWin est)
  Log Kaw used:  -7.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6862
   Biowin2 (Non-Linear Model)     :   0.2835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2573  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1935  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3752
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4650
 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):  3.05E-006 Pa (2.29E-008 mm Hg)
  Log Koa (Koawin est  ): 15.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  373 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 250.2079 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.513 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec
      Half-Life =     0.273 Days (at 7E11 mol/cm3)
      Half-Life =      6.549 Hrs
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.072E+006
      Log Koc:  6.316 

 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 = 3.763 (BCF = 5793)
       log Kow used: 7.76 (estimated)

 Volatilization from Water:
    Henry LC:  9.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.198E+006  hours   (4.993E+004 days)
    Half-Life from Model Lake : 1.307E+007  hours   (5.447E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0121          0.887        1000       
   Water     1.91            900          1000       
   Soil      29.5            1.8e+003     1000       
   Sediment  68.6            8.1e+003     0          
     Persistence Time: 3.17e+003 hr




                    

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