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Search term: IPIDKUNLAGUKAZ (Found by InChIKey (skeleton match))
ChemSpider 2D Image | p-Anisyl thiocyanate | C8H7NOS

p-Anisyl thiocyanate

  • Molecular FormulaC8H7NOS
  • Average mass165.212 Da
  • Monoisotopic mass165.024841 Da
  • ChemSpider ID1072214

More details:

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

4-Methoxyphenyl thiocyanate [ACD/IUPAC Name]
4-Methoxyphenylthiocyanat [German] [ACD/IUPAC Name]
p-Anisyl thiocyanate
Thiocyanate de 4-méthoxyphényle [French] [ACD/IUPAC Name]
Thiocyanic acid, 4-methoxyphenyl ester [ACD/Index Name]
[(4-methoxyphenyl)sulfanyl]formonitrile
5285-90-5 [RN]
MFCD03762840
THIOCYANIC ACID 4-METHOXYPHENYL ESTER
Thiocyanic acid, 4-methoxyphenyl ester; Thiocyanic acid, p-methoxyphenyl ester ; 1-Methoxy-4-thiocyanatobenzene; 4-Methoxyphenyl thiocyanate; p-Anisyl thiocyanate; p-Methoxyphenyl thiocyanate

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

ZINC01095297 [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: 276.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 121.3±22.6 °C
Index of Refraction: 1.583
Molar Refractivity: 45.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.91
ACD/KOC (pH 5.5): 377.09
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.91
ACD/KOC (pH 7.4): 377.09
Polar Surface Area: 58 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 136.7±5.0 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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00111  (Modified Grain method)
    Subcooled liquid VP: 0.00252 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):  492.3
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  257.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.901E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -4.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8008
   Biowin2 (Non-Linear Model)     :   0.9484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7760  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4492
   Biowin6 (MITI Non-Linear Model):   0.3963
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5528
 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):  0.336 Pa (0.00252 mm Hg)
  Log Koa (Koawin est  ): 7.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E-006 
       Octanol/air (Koa) model:  3.5E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000322 
       Mackay model           :  0.000714 
       Octanol/air (Koa) model:  0.00028 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3512 E-12 cm3/molecule-sec
      Half-Life =     1.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000518 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  128.8
      Log Koc:  2.110 

 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 = 1.211 (BCF = 16.24)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1454  hours   (60.59 days)
    Half-Life from Model Lake : 1.597E+004  hours   (665.4 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.7             27.5         1000       
   Water     25.8            360          1000       
   Soil      72.4            720          1000       
   Sediment  0.174           3.24e+003    0          
     Persistence Time: 488 hr

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