ChemSpider 2D Image | UNII:S2JCO0983X | C13H19NO2S

UNII:S2JCO0983X

  • Molecular FormulaC13H19NO2S
  • Average mass253.361 Da
  • Monoisotopic mass253.113647 Da
  • ChemSpider ID19952855

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,2R,4R)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl thiocyanatoacetate [ACD/IUPAC Name]
(1R,2R,4R)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl-thiocyanatoacetat [German] [ACD/IUPAC Name]
Acetic acid, 2-thiocyanato-, (1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester [ACD/Index Name]
Acetic acid, thiocyanato-, (1R,2R,4R)-1,7,7-trimethylbicyclo(2.2.1)hept-2-yl ester, rel-
isobornyl thiocyanoacetate
Thiocyanatoacétate de (1R,2R,4R)-1,7,7-triméthylbicyclo[2.2.1]hept-2-yle [French] [ACD/IUPAC Name]
UNII:S2JCO0983X
[(1R,2R,4R)-1,7,7-trimethylnorbornan-2-yl] 2-thiocyanatoacetate
[(1R,4R,6R)-1,7,7-trimethyl-6-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate
[(1R,4R,6R)-1,7,7-trimethyl-6-bicyclo[2.2.1]heptanyl] 2-thiocyanatoethanoate
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 340.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 159.7±23.2 °C
Index of Refraction: 1.533
Molar Refractivity: 67.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 150.14
ACD/KOC (pH 5.5): 1257.59
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 150.14
ACD/KOC (pH 7.4): 1257.59
Polar Surface Area: 75 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 45.2±5.0 dyne/cm
Molar Volume: 218.8±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-005  (Modified Grain method)
    BP  (exp database):  95 @ 0.06 mm Hg deg C
    Subcooled liquid VP: 0.000171 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):  14.21
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.865E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -4.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4332
   Biowin2 (Non-Linear Model)     :   0.5110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3552  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4043  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5721
   Biowin6 (MITI Non-Linear Model):   0.3530
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1544
 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):  0.0228 Pa (0.000171 mm Hg)
  Log Koa (Koawin est  ): 8.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000132 
       Octanol/air (Koa) model:  0.00013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00473 
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  0.0103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9575 E-12 cm3/molecule-sec
      Half-Life =     1.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.890 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00757 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  632
      Log Koc:  2.801 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.773E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.525  days   
  Kb Half-Life at pH 7:      45.246  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.188 (BCF = 154)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3586  hours   (149.4 days)
    Half-Life from Model Lake : 3.925E+004  hours   (1636 days)

 Removal In Wastewater Treatment:
    Total removal:              20.09  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.563           25.8         1000       
   Water     15.6            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  2.04            8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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