ChemSpider 2D Image | (2S)-2-Isothiocyanatoheptane | C8H15NS

(2S)-2-Isothiocyanatoheptane

  • Molecular FormulaC8H15NS
  • Average mass157.276 Da
  • Monoisotopic mass157.092514 Da
  • ChemSpider ID5379591

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Isothiocyanatoheptan [German] [ACD/IUPAC Name]
(2S)-2-Isothiocyanatoheptane [ACD/IUPAC Name]
(2S)-2-Isothiocyanatoheptane [French] [ACD/IUPAC Name]
Heptane, 2-isothiocyanato-, (2S)- [ACD/Index Name]
(S)-(+)-2-Heptyl isothiocyanate
(S)-(+)-2-Heptylisothiocyanate
(S)-2-Isothiocyanatoheptane
[737000-94-1] [RN]
000-00-0 [RN]
737000-94-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02528105 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 226.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.4±3.0 kJ/mol
Flash Point: 88.0±26.5 °C
Index of Refraction: 1.484
Molar Refractivity: 49.4±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1523.59
ACD/KOC (pH 5.5): 6605.35
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1523.59
ACD/KOC (pH 7.4): 6605.35
Polar Surface Area: 44 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 27.8±7.0 dyne/cm
Molar Volume: 172.8±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.23  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  19.23
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.435 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.475E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -0.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7811
   Biowin2 (Non-Linear Model)     :   0.9321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1500  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8899  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3921
   Biowin6 (MITI Non-Linear Model):   0.4115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2973
 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):  28.1 Pa (0.211 mm Hg)
  Log Koa (Koawin est  ): 4.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-007 
       Octanol/air (Koa) model:  5.22E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.85E-006 
       Mackay model           :  8.53E-006 
       Octanol/air (Koa) model:  4.18E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1087 E-12 cm3/molecule-sec
      Half-Life =     1.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.829 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.19E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  120.2
      Log Koc:  2.080 

 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 = 2.513 (BCF = 326)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.323  hours
    Half-Life from Model Lake :      119.6  hours   (4.983 days)

 Removal In Wastewater Treatment:
    Total removal:              89.58  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:    24.89  percent
    Total to Air:               64.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.75            31.7         1000       
   Water     19.1            360          1000       
   Soil      71.6            720          1000       
   Sediment  3.52            3.24e+003    0          
     Persistence Time: 324 hr

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