ChemSpider 2D Image | Bitoscanate | C8H4N2S2

Bitoscanate

  • Molecular FormulaC8H4N2S2
  • Average mass192.261 Da
  • Monoisotopic mass191.981583 Da
  • ChemSpider ID18799

More details:



Featured data source



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

1,4-Diisothiocyanatobenzene [ACD/IUPAC Name]
1,4-Diisothiocyanatobenzène [French] [ACD/IUPAC Name]
1,4-Diisothiocyanatobenzol [German] [ACD/IUPAC Name]
1,4-Phenylene diisothiocyanate
223-741-3 [EINECS]
2397
4044-65-9 [RN]
Benzene, 1,4-diisothiocyanato- [ACD/Index Name]
Bitoscanate [INN] [Wiki]
Bitoscanato [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6D1R3P86GX [DBID]
258555_ALDRICH [DBID]
78480_FLUKA [DBID]
AI3-28258 [DBID]
BRN 2414340 [DBID]
e2 [DBID]
Hoe 16842 [DBID]
HSDB 6435 [DBID]
P0158_SIGMA [DBID]
UNII:6D1R3P86GX [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 339.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 167.2±31.0 °C
Index of Refraction: 1.642
Molar Refractivity: 57.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1732.78
ACD/KOC (pH 5.5): 7242.52
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1732.78
ACD/KOC (pH 7.4): 7242.52
Polar Surface Area: 89 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 41.7±7.0 dyne/cm
Molar Volume: 159.6±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.2E-005  (Modified Grain method)
    MP  (exp database):  132 deg C
    Subcooled liquid VP: 0.000733 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):  4.952
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.522 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.167E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -2.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6560
   Biowin2 (Non-Linear Model)     :   0.5692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7743  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5704  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1731
   Biowin6 (MITI Non-Linear Model):   0.0728
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.0977 Pa (0.000733 mm Hg)
  Log Koa (Koawin est  ): 7.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E-005 
       Octanol/air (Koa) model:  2.48E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00111 
       Mackay model           :  0.00245 
       Octanol/air (Koa) model:  0.000199 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3465 E-12 cm3/molecule-sec
      Half-Life =     7.944 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    95.324 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.75
      Log Koc:  1.541 

 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 = 2.893 (BCF = 782.4)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  0.000113 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.599  hours
    Half-Life from Model Lake :      210.1  hours   (8.753 days)

 Removal In Wastewater Treatment:
    Total removal:              65.58  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    63.24  percent
    Total to Air:                1.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.51            191          1000       
   Water     17.4            360          1000       
   Soil      67.5            720          1000       
   Sediment  9.67            3.24e+003    0          
     Persistence Time: 518 hr




                    

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