ChemSpider 2D Image | (2E)-2-(2-Naphthylmethylene)hydrazinecarbothioamide | C12H11N3S

(2E)-2-(2-Naphthylmethylene)hydrazinecarbothioamide

  • Molecular FormulaC12H11N3S
  • Average mass229.301 Da
  • Monoisotopic mass229.067368 Da
  • ChemSpider ID4488593

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(2-Naphthylmethylen)hydrazincarbothioamid [German] [ACD/IUPAC Name]
(2E)-2-(2-Naphthylmethylene)hydrazinecarbothioamide [ACD/IUPAC Name]
(2E)-2-(2-Naphtylméthylène)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2-(2-naphthalenylmethylene)-, (2E)- [ACD/Index Name]
(2E)-2-(naphthalen-2-ylmethylidene)hydrazinecarbothioamide
(E)-(NAPHTHALEN-2-YLMETHYLIDENE)AMINOTHIOUREA
[((1E)-2-(2-naphthyl)-1-azavinyl)amino]aminomethane-1-thione
[(E)-[(NAPHTHALEN-2-YL)METHYLIDENE]AMINO]THIOUREA
[(E)-naphthalen-2-ylmethylideneamino]thiourea
1081852-79-0 [RN]
More...

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

BAS 00547521 [DBID]
NSC106604 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 419.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 207.5±24.0 °C
Index of Refraction: 1.664
Molar Refractivity: 68.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 155.61
ACD/KOC (pH 5.5): 1290.24
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 155.51
ACD/KOC (pH 7.4): 1289.43
Polar Surface Area: 83 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 48.1±7.0 dyne/cm
Molar Volume: 183.7±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.5E-007  (Modified Grain method)
    Subcooled liquid VP: 1.53E-005 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):  61.57
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.399 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.655E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -6.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8485
   Biowin2 (Non-Linear Model)     :   0.9201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6382  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7223  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2044
   Biowin6 (MITI Non-Linear Model):   0.1086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3667
 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):  0.00204 Pa (1.53E-005 mm Hg)
  Log Koa (Koawin est  ): 10.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00147 
       Octanol/air (Koa) model:  0.00261 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0504 
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  0.173 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.1853 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.936 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0779 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4428
      Log Koc:  3.646 

 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 = 1.732 (BCF = 53.99)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.662E+005  hours   (1.109E+004 days)
    Half-Life from Model Lake : 2.905E+006  hours   (1.21E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       0.0202          1.87         1000       
   Water     13.9            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.455           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

Click to predict properties on the Chemicalize site


Advertisement