ChemSpider 2D Image | hypothiocyanous acid | CHNOS

hypothiocyanous acid

  • Molecular FormulaCHNOS
  • Average mass75.090 Da
  • Monoisotopic mass74.977882 Da
  • ChemSpider ID111270

More details:

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

Cyanosulfoxylic acid [ACD/Index Name]
hypothiocyanous acid
Nitrilomethane-SO-thioperoxol [ACD/IUPAC Name]
Nitrilométhane-SO-thioperoxol [French] [ACD/IUPAC Name]
Nitrilomethan-SO-thioperoxol [German] [ACD/IUPAC Name]
(hydroxysulfanyl)formonitrile
63296-34-4 [RN]
64253-39-0 [RN]
Cyanosulfoxylate
CYANOSULFOXYLIC ACID(9CI)
More...

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

AIDS209430 [DBID]
AIDS-209430 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 197.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 50.4±6.0 kJ/mol
Flash Point: 73.0±22.6 °C
Index of Refraction: 1.560
Molar Refractivity: 16.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.57
ACD/LogD (pH 5.5): -0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.56
ACD/LogD (pH 7.4): -2.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 69 Å2
Polarizability: 6.4±0.5 10-24cm3
Surface Tension: 76.6±3.0 dyne/cm
Molar Volume: 49.9±3.0 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) =  0.08
    Log Kow (Exper. database match) =  0.32
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0341  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.106e+004
       log Kow used: 0.32 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87097 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.84E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.741E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.32  (exp database)
  Log Kaw used:  -5.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7118
   Biowin2 (Non-Linear Model)     :   0.8746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0332  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4888
   Biowin6 (MITI Non-Linear Model):   0.5886
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  4.12 Pa (0.0309 mm Hg)
  Log Koa (Koawin est  ): 5.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.28E-007 
       Octanol/air (Koa) model:  1.42E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.63E-005 
       Mackay model           :  5.82E-005 
       Octanol/air (Koa) model:  1.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1400 E-12 cm3/molecule-sec
      Half-Life =    76.400 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.23E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.3
      Log Koc:  0.919 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.32 (expkow database)

 Volatilization from Water:
    Henry LC:  8.84E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5740  hours   (239.2 days)
    Half-Life from Model Lake : 6.269E+004  hours   (2612 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.72            1.83e+003    1000       
   Water     39.2            360          1000       
   Soil      59              720          1000       
   Sediment  0.0731          3.24e+003    0          
     Persistence Time: 528 hr

Click to predict properties on the Chemicalize site


Advertisement