ChemSpider 2D Image | (5-Isothiocyanatopentyl)benzene | C12H15NS

(5-Isothiocyanatopentyl)benzene

  • Molecular FormulaC12H15NS
  • Average mass205.319 Da
  • Monoisotopic mass205.092514 Da
  • ChemSpider ID2291410

More details:

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

(5-Isothiocyanatopentyl)benzene [ACD/IUPAC Name]
(5-Isothiocyanatopentyl)benzène [French] [ACD/IUPAC Name]
(5-Isothiocyanatopentyl)benzol [German] [ACD/IUPAC Name]
Benzene, (5-isothiocyanatopentyl)- [ACD/Index Name]
133920-05-5 [RN]
5-Isothiocyanatopentylbenzene
5-PHENYLPENTYL ISOTHIOCYANATE
5PHENYLPENTYLISOTHIOCYANATE
Benzene,(5-isothiocyanatopentyl)-

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

CCRIS 8258 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 331.4±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.1±3.0 kJ/mol
Flash Point: 161.7±29.9 °C
Index of Refraction: 1.536
Molar Refractivity: 65.7±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1240.77
ACD/KOC (pH 5.5): 5702.47
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1240.77
ACD/KOC (pH 7.4): 5702.47
Polar Surface Area: 44 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 34.8±7.0 dyne/cm
Molar Volume: 210.6±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) =  4.97
    Log Kow (Exper. database match) =  4.40
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000493  (Modified Grain method)
    Subcooled liquid VP: 0.0013 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):  7.18
       log Kow used: 4.40 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0665 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.79E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.855E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (exp database)
  Log Kaw used:  -1.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8326
   Biowin2 (Non-Linear Model)     :   0.9220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6926  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4879  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2844
   Biowin6 (MITI Non-Linear Model):   0.2301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5593
 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):  0.173 Pa (0.0013 mm Hg)
  Log Koa (Koawin est  ): 5.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-005 
       Octanol/air (Koa) model:  1.94E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000625 
       Mackay model           :  0.00138 
       Octanol/air (Koa) model:  1.55E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3819 E-12 cm3/molecule-sec
      Half-Life =     0.940 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.277 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.001 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1618
      Log Koc:  3.209 

 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 = 2.688 (BCF = 487.5)
       log Kow used: 4.40 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000779 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.539  hours
    Half-Life from Model Lake :      147.8  hours   (6.16 days)

 Removal In Wastewater Treatment:
    Total removal:              59.44  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    46.49  percent
    Total to Air:               12.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.26            22.6         1000       
   Water     9.12            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  5.44            8.1e+003     0          
     Persistence Time: 994 hr

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