ChemSpider 2D Image | 3-Phenylpropyl isothiocyanate | C10H11NS

3-Phenylpropyl isothiocyanate

  • Molecular FormulaC10H11NS
  • Average mass177.266 Da
  • Monoisotopic mass177.061218 Da
  • ChemSpider ID68324

More details:






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

(3-Isothiocyanatopropyl)benzene [ACD/IUPAC Name]
(3-Isothiocyanatopropyl)benzène [French] [ACD/IUPAC Name]
(3-Isothiocyanatopropyl)benzol [German] [ACD/IUPAC Name]
220-094-9 [EINECS]
2627-27-2 [RN]
3-Phenylpropyl isothiocyanate
Benzene, (3-isothiocyanatopropyl)- [ACD/Index Name]
Benzene,(3-isothiocyanatopropyl)-
(3-isothiocyanatopropyl)-Benzene
(3-Isothiocyanato-propyl)-benzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1S20IA5GGO [DBID]
MFCD00041134 [DBID]
CCRIS 3147 [DBID]
UNII:1S20IA5GGO [DBID]
UNII-1S20IA5GGO [DBID]
ZINC01841131 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      20/21/22-34 Alfa Aesar L10931
      26-36/37/39-45 Alfa Aesar L10931
      8 Alfa Aesar L10931
      Danger Alfa Aesar L10931
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar L10931
      DANGER: CORROSIVE, POISON, irritates skin and eyes Alfa Aesar L10931
      H302 H312 H332 H314 LKT Labs [P2515]
      H314-H302-H312-H332 Alfa Aesar L10931
      IRRITANT-HARMFUL Matrix Scientific 056617
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar L10931
      R20/21/22 R34 LKT Labs [P2515]
      Xn, C LKT Labs [P2515]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1522 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; CAS no: 2627272; Active phase: HP-1; Carrier gas: Helium; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Breme, K.; Langle, S.; Fernandez, X.; Meierhenrich, U.J.; Brevard, H.; Joulain, D., Character impact odorants from Brassicaceae by aroma extracts dilution analysis (AEDA): Brassica cretica and Brassica insularis, Flavour Fragr. J., 24, 2008, 88-93.) NIST Spectra nist ri
      2233 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 2627272; Active phase: HP-20M; Carrier gas: Helium; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Breme, K.; Langle, S.; Fernandez, X.; Meierhenrich, U.J.; Brevard, H.; Joulain, D., Character impact odorants from Brassicaceae by aroma extracts dilution analysis (AEDA): Brassica cretica and Brassica insularis, Flavour Fragr. J., 24, 2008, 88-93.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 293.4±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 135.1±29.3 °C
Index of Refraction: 1.546
Molar Refractivity: 56.5±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 406.60
ACD/KOC (pH 5.5): 2565.94
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 406.60
ACD/KOC (pH 7.4): 2565.94
Polar Surface Area: 44 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 35.1±7.0 dyne/cm
Molar Volume: 178.3±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) =  3.99
    Log Kow (Exper. database match) =  3.80
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00381  (Modified Grain method)
    Subcooled liquid VP: 0.00641 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):  32.28
       log Kow used: 3.80 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.919 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.753E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (exp database)
  Log Kaw used:  -1.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8459
   Biowin2 (Non-Linear Model)     :   0.9462
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7546  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2690
   Biowin6 (MITI Non-Linear Model):   0.2215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5073
 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):  0.855 Pa (0.00641 mm Hg)
  Log Koa (Koawin est  ): 5.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.51E-006 
       Octanol/air (Koa) model:  8.57E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000127 
       Mackay model           :  0.000281 
       Octanol/air (Koa) model:  6.86E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5558 E-12 cm3/molecule-sec
      Half-Life =     1.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000204 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  475.7
      Log Koc:  2.677 

 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 = 2.226 (BCF = 168.3)
       log Kow used: 3.80 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000442 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.122  hours
    Half-Life from Model Lake :      145.7  hours   (6.071 days)

 Removal In Wastewater Treatment:
    Total removal:              33.39  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    20.12  percent
    Total to Air:               13.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.23            30           1000       
   Water     17.3            360          1000       
   Soil      78.1            720          1000       
   Sediment  1.43            3.24e+003    0          
     Persistence Time: 429 hr




                    

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