ChemSpider 2D Image | 1-(2,5-Dimethoxyphenyl)-3-[4-(1-piperidinylmethyl)phenyl]thiourea | C21H27N3O2S

1-(2,5-Dimethoxyphenyl)-3-[4-(1-piperidinylmethyl)phenyl]thiourea

  • Molecular FormulaC21H27N3O2S
  • Average mass385.523 Da
  • Monoisotopic mass385.182404 Da
  • ChemSpider ID1653342

More details:

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

1-(2,5-Dimethoxyphenyl)-3-[4-(1-piperidinylmethyl)phenyl]thioharnstoff [German] [ACD/IUPAC Name]
1-(2,5-Dimethoxyphenyl)-3-[4-(1-piperidinylmethyl)phenyl]thiourea [ACD/IUPAC Name]
1-(2,5-Diméthoxyphényl)-3-[4-(1-pipéridinylméthyl)phényl]thiourée [French] [ACD/IUPAC Name]
Thiourea, N-(2,5-dimethoxyphenyl)-N'-[4-(1-piperidinylmethyl)phenyl]- [ACD/Index Name]
[(2,5-dimethoxyphenyl)amino]{[4-(piperidylmethyl)phenyl]amino}methane-1-thione
1-(2,5-Dimethoxy-phenyl)-3-(4-piperidin-1-ylmethyl-phenyl)-thiourea
1-(2,5-dimethoxyphenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea
MFCD04289961
N-(2,5-dimethoxyphenyl)-N'-[4-(1-piperidinylmethyl)phenyl]thiourea

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

Density: 1.2±0.1 g/cm3
Boiling Point: 510.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 262.4±32.9 °C
Index of Refraction: 1.660
Molar Refractivity: 115.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.08
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 6.07
ACD/KOC (pH 7.4): 42.73
Polar Surface Area: 78 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 312.1±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-010  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  5.614
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0067061 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.50E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.898E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -11.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8327
   Biowin2 (Non-Linear Model)     :   0.9241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9220  (months      )
   Biowin4 (Primary Survey Model) :   3.3632  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0987
   Biowin6 (MITI Non-Linear Model):   0.0184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8852
 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):  2.91E-006 Pa (2.18E-008 mm Hg)
  Log Koa (Koawin est  ): 15.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03 
       Octanol/air (Koa) model:  1.95E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 301.9526 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.504 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.236E+004
      Log Koc:  4.092 

 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 = 2.757 (BCF = 571.5)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  9.5E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.21E+010  hours   (5.042E+008 days)
    Half-Life from Model Lake :  1.32E+011  hours   (5.5E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       2.44e-005       0.85         1000       
   Water     7.7             1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  7.43            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

Click to predict properties on the Chemicalize site


Advertisement