ChemSpider 2D Image | O-Dodecyl O-(2-pyridinylmethyl) imidothiodicarbonate | C20H32N2O3S

O-Dodecyl O-(2-pyridinylmethyl) imidothiodicarbonate

  • Molecular FormulaC20H32N2O3S
  • Average mass380.545 Da
  • Monoisotopic mass380.213348 Da
  • ChemSpider ID3478372

More details:

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

148204-38-0 [RN]
Carbamic acid, N-[(2-pyridinylmethoxy)thioxomethyl]-, dodecyl ester [ACD/Index Name]
Imidothiodicarbonate de O-dodécyle et de O-(2-pyridinylméthyle) [French] [ACD/IUPAC Name]
O-Dodecyl O-(2-pyridinylmethyl) imidothiodicarbonate [ACD/IUPAC Name]
O-Dodecyl O-(pyridin-2-ylmethyl) imidothiodicarbonate
O-Dodecyl-O-(2-pyridinylmethyl)imidothiodicarbonat [German] [ACD/IUPAC Name]
Thioimidodicarbonic acid ((HO)C(O)NHC(S)(OH)), 1-dodecyl ester 3-(2-pyridinylmethyl) ester
AC1N74NQ
AGN-PC-0L8APV
dodecyl N-(pyridin-2-ylmethoxycarbothioyl)carbamate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-018/31865050 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.526
    Molar Refractivity: 108.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 16
    #Rule of 5 Violations: 1
    ACD/LogP: 6.52
    ACD/LogD (pH 5.5): 6.17
    ACD/BCF (pH 5.5): 26250.18
    ACD/KOC (pH 5.5): 45358.60
    ACD/LogD (pH 7.4): 4.89
    ACD/BCF (pH 7.4): 1382.03
    ACD/KOC (pH 7.4): 2388.06
    Polar Surface Area: 93 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 353.7±3.0 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) =  6.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-009  (Modified Grain method)
    Subcooled liquid VP: 2.06E-007 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):  0.1946
       log Kow used: 6.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0018739 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.980E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.58  (KowWin est)
  Log Kaw used:  -8.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5998
   Biowin2 (Non-Linear Model)     :   0.2350
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3957  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7427  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0242
   Biowin6 (MITI Non-Linear Model):   0.0322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9767
 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):  2.75E-005 Pa (2.06E-007 mm Hg)
  Log Koa (Koawin est  ): 15.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.109 
       Octanol/air (Koa) model:  736 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.798 
       Mackay model           :  0.897 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8647 E-12 cm3/molecule-sec
      Half-Life =     0.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.447 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.848 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9935
      Log Koc:  3.997 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.142E-007  L/mol-sec
  Kb Half-Life at pH 8: 6.990E+004  years  
  Kb Half-Life at pH 7: 6.990E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.864 (BCF = 731.8)
       log Kow used: 6.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.684E+007  hours   (1.535E+006 days)
    Half-Life from Model Lake : 4.019E+008  hours   (1.675E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.54  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000714        8.89         1000       
   Water     2.09            900          1000       
   Soil      42.6            1.8e+003     1000       
   Sediment  55.3            8.1e+003     0          
     Persistence Time: 3.84e+003 hr

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