ChemSpider 2D Image | benzoylthiocarbimide | C8H5NOS

benzoylthiocarbimide

  • Molecular FormulaC8H5NOS
  • Average mass163.196 Da
  • Monoisotopic mass163.009186 Da
  • ChemSpider ID61581

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Featured data source



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

208-540-0 [EINECS]
532-55-8 [RN]
Benzamide, N-carbonothioyl- [ACD/Index Name]
Benzoic Acid Anhydride with Isothiocyanic Acid
Benzoyl isothiocyanate [ACD/Index Name] [ACD/IUPAC Name]
Benzoylisothiocyanat [German] [ACD/IUPAC Name]
benzoylthiocarbimide
Isothiocyanate de benzoyle [French] [ACD/IUPAC Name]
N-(Sulfanylidenemethylene)benzamide [ACD/IUPAC Name]
N-(Sulfanylidèneméthylène)benzamide [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00004815 [DBID]
U8J7Q32B86 [DBID]
13007_FLUKA [DBID]
261653_ALDRICH [DBID]
e2 [DBID]
NSC29259 [DBID]
UNII:U8J7Q32B86 [DBID]
UNII-U8J7Q32B86 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 251.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.9±3.0 kJ/mol
Flash Point: 106.0±18.7 °C
Index of Refraction: 1.586
Molar Refractivity: 48.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.32
ACD/KOC (pH 5.5): 881.01
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 91.32
ACD/KOC (pH 7.4): 881.01
Polar Surface Area: 62 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 40.9±7.0 dyne/cm
Molar Volume: 143.4±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00176  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  135 @ 18 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2580
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4108.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.08E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.465E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -4.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7979
   Biowin2 (Non-Linear Model)     :   0.9235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8605  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2677
   Biowin6 (MITI Non-Linear Model):   0.1701
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  0.235 Pa (0.00176 mm Hg)
  Log Koa (Koawin est  ): 6.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E-005 
       Octanol/air (Koa) model:  2.95E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000462 
       Mackay model           :  0.00102 
       Octanol/air (Koa) model:  2.36E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7775 E-12 cm3/molecule-sec
      Half-Life =     6.018 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    72.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000742 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  231.2
      Log Koc:  2.364 

 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 = 0.570 (BCF = 3.719)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  9.08E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        825  hours   (34.38 days)
    Half-Life from Model Lake :       9107  hours   (379.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.29            144          1000       
   Water     33.4            360          1000       
   Soil      62.2            720          1000       
   Sediment  0.0868          3.24e+003    0          
     Persistence Time: 452 hr




                    

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