ChemSpider 2D Image | 2-(Diethylamino)ethyl N-hydroxy-4-methylbenzenecarbimidothioate | C14H22N2OS

2-(Diethylamino)ethyl N-hydroxy-4-methylbenzenecarbimidothioate

  • Molecular FormulaC14H22N2OS
  • Average mass266.402 Da
  • Monoisotopic mass266.145294 Da
  • ChemSpider ID4677412
  • Double-bond stereo - Double-bond stereo


More details:






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

2-(Diethylamino)ethyl N-hydroxy-4-methylbenzenecarbimidothioate [ACD/IUPAC Name]
2-(Diethylamino)ethyl-N-hydroxy-4-methylbenzolcarbimidothioat [German] [ACD/IUPAC Name]
Benzenecarboximidothioic acid, N-hydroxy-4-methyl-, 2-(diethylamino)ethyl ester [ACD/Index Name]
N-Hydroxy-4-méthylbenzènecarbimidothioate de 2-(diéthylamino)éthyle [French] [ACD/IUPAC Name]
87588-66-7 [RN]
Dev-B-9
S-(2-(Diethylamino)ethyl) 4-methylbenzothiohydroximate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 394.4±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 192.3±30.7 °C
Index of Refraction: 1.539
Molar Refractivity: 79.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.47
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 1.62
ACD/KOC (pH 7.4): 12.12
Polar Surface Area: 61 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 36.9±7.0 dyne/cm
Molar Volume: 254.2±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-008  (Modified Grain method)
    Subcooled liquid VP: 3.76E-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):  17.95
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.174 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.573E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -9.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4701
   Biowin2 (Non-Linear Model)     :   0.0817
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2808  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1069  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1076
   Biowin6 (MITI Non-Linear Model):   0.0305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0474
 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):  5.01E-005 Pa (3.76E-007 mm Hg)
  Log Koa (Koawin est  ): 13.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0598 
       Octanol/air (Koa) model:  4.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.684 
       Mackay model           :  0.827 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.2944 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.153 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.755 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.588E+004
      Log Koc:  4.880 

 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 = 2.030 (BCF = 107.2)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.958E+008  hours   (8.159E+006 days)
    Half-Life from Model Lake : 2.136E+009  hours   (8.901E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       0.000123        2.31         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.941           8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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