ChemSpider 2D Image | fencarbamide | C19H24N2OS

fencarbamide

  • Molecular FormulaC19H24N2OS
  • Average mass328.472 Da
  • Monoisotopic mass328.160919 Da
  • ChemSpider ID5786

More details:






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

1324
200-363-7 [EINECS]
223-103-4 [EINECS]
3735-90-8 [RN]
59H17J9F1B
Carbamothioic acid, N,N-diphenyl-, S-[2-(diethylamino)ethyl] ester [ACD/Index Name]
Diphénylcarbamothioate de S-[2-(diéthylamino)éthyle] [French] [ACD/IUPAC Name]
Diphenylcarbamothioic Acid S-[2-(Diethylamino)ethyl] Ester
Diphenylthiocarbamic Acid S-[2-(Diethylamino)ethyl] Ester
fencarbamida [Spanish] [INN]
More...

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

BA 1355 [DBID]
BAY 1355 [DBID]
Bayer 1355 [DBID]
BRN 2753271 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 441.8±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 221.0±29.3 °C
Index of Refraction: 1.601
Molar Refractivity: 99.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.13
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 3.42
ACD/KOC (pH 7.4): 22.32
Polar Surface Area: 49 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 291.4±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-007  (Modified Grain method)
    MP  (exp database):  48.5 deg C
    Subcooled liquid VP: 4.35E-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):  71.38
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.296 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.605E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -6.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7216
   Biowin2 (Non-Linear Model)     :   0.6746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2158  (months      )
   Biowin4 (Primary Survey Model) :   3.2892  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1127
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8119
 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):  5.8E-005 Pa (4.35E-007 mm Hg)
  Log Koa (Koawin est  ): 10.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0517 
       Octanol/air (Koa) model:  0.00938 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.651 
       Mackay model           :  0.805 
       Octanol/air (Koa) model:  0.429 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.9342 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.036 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.728 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.721E+004
      Log Koc:  4.435 

 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 = 2.073 (BCF = 118.3)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.161E+005  hours   (1.734E+004 days)
    Half-Life from Model Lake :  4.54E+006  hours   (1.892E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.011           2.07         1000       
   Water     10              1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  1.11            1.3e+004     0          
     Persistence Time: 2.49e+003 hr




                    

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