ChemSpider 2D Image | N-{[4-(Diethylamino)phenyl]carbamothioyl}-4-propoxybenzamide | C21H27N3O2S

N-{[4-(Diethylamino)phenyl]carbamothioyl}-4-propoxybenzamide

  • Molecular FormulaC21H27N3O2S
  • Average mass385.523 Da
  • Monoisotopic mass385.182404 Da
  • ChemSpider ID1711239

More details:

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

Benzamide, N-[[[4-(diethylamino)phenyl]amino]thioxomethyl]-4-propoxy- [ACD/Index Name]
N-{[4-(Diethylamino)phenyl]carbamothioyl}-4-propoxybenzamid [German] [ACD/IUPAC Name]
N-{[4-(Diethylamino)phenyl]carbamothioyl}-4-propoxybenzamide [ACD/IUPAC Name]
N-{[4-(Diéthylamino)phényl]carbamothioyl}-4-propoxybenzamide [French] [ACD/IUPAC Name]
1-(4-Diethylamino-phenyl)-3-(4-propoxy-benzoyl)-thiourea
1-[4-(DIETHYLAMINO)PHENYL]-3-(4-PROPOXYBENZOYL)THIOUREA
330835-49-9 [RN]
N-({[4-(diethylamino)phenyl]amino}carbonothioyl)-4-propoxybenzamide
N-[[4-(diethylamino)phenyl]carbamothioyl]-4-propoxybenzamide

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

ZINC02991048 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.628
    Molar Refractivity: 115.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.25
    ACD/LogD (pH 5.5): 2.12
    ACD/BCF (pH 5.5): 9.28
    ACD/KOC (pH 5.5): 55.62
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 260.56
    ACD/KOC (pH 7.4): 1562.04
    Polar Surface Area: 86 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 52.4±3.0 dyne/cm
    Molar Volume: 326.6±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-012  (Modified Grain method)
    Subcooled liquid VP: 1.04E-009 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):  0.0518
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00085347 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.043E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -11.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9110
   Biowin2 (Non-Linear Model)     :   0.9499
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9259  (months      )
   Biowin4 (Primary Survey Model) :   3.4915  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1935
   Biowin6 (MITI Non-Linear Model):   0.0263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0947
 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):  1.39E-007 Pa (1.04E-009 mm Hg)
  Log Koa (Koawin est  ): 16.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.6 
       Octanol/air (Koa) model:  1.8E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.6510 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.549 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4002
      Log Koc:  3.602 

 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 = 3.683 (BCF = 4819)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.053E+009  hours   (2.939E+008 days)
    Half-Life from Model Lake : 7.694E+010  hours   (3.206E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       0.000618        1.1          1000       
   Water     3.36            1.44e+003    1000       
   Soil      55.9            2.88e+003    1000       
   Sediment  40.7            1.3e+004     0          
     Persistence Time: 4.58e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement