ChemSpider 2D Image | N-[3-(Diethylamino)propyl]-3-methoxy-4-[(4-methylbenzyl)oxy]benzenecarbothioamide | C23H32N2O2S

N-[3-(Diethylamino)propyl]-3-methoxy-4-[(4-methylbenzyl)oxy]benzenecarbothioamide

  • Molecular FormulaC23H32N2O2S
  • Average mass400.577 Da
  • Monoisotopic mass400.218445 Da
  • ChemSpider ID4457011

More details:






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

Benzenecarbothioamide, N-[3-(diethylamino)propyl]-3-methoxy-4-[(4-methylphenyl)methoxy]- [ACD/Index Name]
N-[3-(Diethylamino)propyl]-3-methoxy-4-[(4-methylbenzyl)oxy]benzenecarbothioamide [ACD/IUPAC Name]
N-[3-(Diéthylamino)propyl]-3-méthoxy-4-[(4-méthylbenzyl)oxy]benzènecarbothioamide [French] [ACD/IUPAC Name]
N-[3-(Diethylamino)propyl]-3-methoxy-4-[(4-methylbenzyl)oxy]benzolcarbothioamid [German] [ACD/IUPAC Name]
N-[3-(DIETHYLAMINO)PROPYL]-3-METHOXY-4-[(4-METHYLPHENYL)METHOXY]BENZENE-1-CARBOTHIOAMIDE
N-[3-(DIETHYLAMINO)PROPYL]-3-METHOXY-4-[(4-METHYLPHENYL)METHOXY]BENZENECARBOTHIOAMIDE

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

A3786/0160748 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 517.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 266.9±32.9 °C
Index of Refraction: 1.572
Molar Refractivity: 121.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 3.01
ACD/KOC (pH 5.5): 10.14
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 9.12
ACD/KOC (pH 7.4): 30.75
Polar Surface Area: 66 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 368.9±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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-010  (Modified Grain method)
    Subcooled liquid VP: 3.75E-008 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):  1.098
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6948 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.949E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -10.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8802
   Biowin2 (Non-Linear Model)     :   0.9460
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8138  (months      )
   Biowin4 (Primary Survey Model) :   3.2729  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2443
   Biowin6 (MITI Non-Linear Model):   0.0424
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6065
 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):  5E-006 Pa (3.75E-008 mm Hg)
  Log Koa (Koawin est  ): 15.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  2.36E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.3334 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.988E+004
      Log Koc:  4.954 

 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 = 3.312 (BCF = 2052)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.837E+009  hours   (1.182E+008 days)
    Half-Life from Model Lake : 3.095E+010  hours   (1.29E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              83.33  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.62  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       5.01e-005       1.15         1000       
   Water     5.3             1.44e+003    1000       
   Soil      69.4            2.88e+003    1000       
   Sediment  25.3            1.3e+004     0          
     Persistence Time: 3.78e+003 hr




                    

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