ChemSpider 2D Image | 4-(benzyloxy)phenyl isothiocyanate | C14H11NOS

4-(benzyloxy)phenyl isothiocyanate

  • Molecular FormulaC14H11NOS
  • Average mass241.308 Da
  • Monoisotopic mass241.056137 Da
  • ChemSpider ID2017190

More details:

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

1-(Benzyloxy)-4-isothiocyanatobenzene [ACD/IUPAC Name]
1-(Benzyloxy)-4-isothiocyanatobenzène [French] [ACD/IUPAC Name]
1-(Benzyloxy)-4-isothiocyanatobenzol [German] [ACD/IUPAC Name]
139768-71-1 [RN]
4-(benzyloxy)phenyl isothiocyanate
Benzene, 1-isothiocyanato-4-(phenylmethoxy)- [ACD/Index Name]
Benzyl 4-isothiocyanatophenyl ether
1-benzyloxy-4-isothiocyanato-benzene
1-isothiocyanato-4-phenylmethoxybenzene
1-isothiocyanato-4-phenylmethoxy-benzene
More...

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

CCRIS 4693 [DBID]
ZINC00164792 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/21/22-34 Alfa Aesar L10038
      26-36/37/39-45 Alfa Aesar L10038
      8 Alfa Aesar L10038
      Danger Alfa Aesar L10038
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar L10038
      H314-H302-H312-H332 Alfa Aesar L10038
      HARMFUL / IRRITANT Alfa Aesar L10038
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar L10038

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

Density: 1.1±0.1 g/cm3
Boiling Point: 392.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 191.4±23.2 °C
Index of Refraction: 1.582
Molar Refractivity: 73.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3067.89
ACD/KOC (pH 5.5): 10901.20
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3067.89
ACD/KOC (pH 7.4): 10901.20
Polar Surface Area: 54 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 39.3±7.0 dyne/cm
Molar Volume: 220.9±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.72E-006  (Modified Grain method)
    Subcooled liquid VP: 7.12E-005 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):  1.123
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40392 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.465E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -3.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8927
   Biowin2 (Non-Linear Model)     :   0.9742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6298  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5816  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2077
   Biowin6 (MITI Non-Linear Model):   0.1033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3661
 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):  0.00949 Pa (7.12E-005 mm Hg)
  Log Koa (Koawin est  ): 8.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000316 
       Octanol/air (Koa) model:  0.000212 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0113 
       Mackay model           :  0.0247 
       Octanol/air (Koa) model:  0.0167 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1320 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.760 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.018 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2171
      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 = 3.241 (BCF = 1743)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      245.4  hours   (10.23 days)
    Half-Life from Model Lake :       2808  hours   (117 days)

 Removal In Wastewater Treatment:
    Total removal:              81.17  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.44  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       0.217           7.52         1000       
   Water     10.5            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  31.2            8.1e+003     0          
     Persistence Time: 1.5e+003 hr

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