ChemSpider 2D Image | Saijunmao | C10H10N2OS2

Saijunmao

  • Molecular FormulaC10H10N2OS2
  • Average mass238.329 Da
  • Monoisotopic mass238.023453 Da
  • ChemSpider ID40045

More details:

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

2-(1,3-dithiolan-2-ylidene)hydrazidebenzoic acid
62303-19-9 [RN]
Benzoic acid, 2-(1,3-dithiolan-2-ylidene)hydrazide [ACD/Index Name]
N'-(1,3-Dithiolan-2-yliden)benzohydrazid [German] [ACD/IUPAC Name]
N'-(1,3-Dithiolan-2-ylidene)benzohydrazide [ACD/IUPAC Name]
N'-(1,3-Dithiolan-2-ylidène)benzohydrazide [French] [ACD/IUPAC Name]
Saijunmao
2-benzoylhydrazono-1,3-dithiolane
77272-72-1 [RN]
Benzoic acid, 1,3-dithiolan-2-ylidenehydrazide
More...

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

BYJ5YNG053 [DBID]
UNII:BYJ5YNG053 [DBID]
UNII-BYJ5YNG053 [DBID]
YU 7802 [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: 1.694
Molar Refractivity: 66.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.47
ACD/KOC (pH 5.5): 291.45
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.14
ACD/KOC (pH 7.4): 286.49
Polar Surface Area: 92 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 57.8±7.0 dyne/cm
Molar Volume: 172.3±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-007  (Modified Grain method)
    Subcooled liquid VP: 3.51E-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):  239.8
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1190.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.347E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -10.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7622
   Biowin2 (Non-Linear Model)     :   0.8059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6945  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5088  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0837
   Biowin6 (MITI Non-Linear Model):   0.0362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3371
 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):  0.000468 Pa (3.51E-006 mm Hg)
  Log Koa (Koawin est  ): 13.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00641 
       Octanol/air (Koa) model:  5.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.188 
       Mackay model           :  0.339 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.1473 E-12 cm3/molecule-sec
      Half-Life =     0.483 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.795 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.263 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2173
      Log Koc:  3.337 

 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 = 1.156 (BCF = 14.32)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.043E+009  hours   (1.268E+008 days)
    Half-Life from Model Lake :  3.32E+010  hours   (1.383E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       3.26e-006       11.6         1000       
   Water     17              900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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