ChemSpider 2D Image | 1-[3-(Dimethylamino)propyl]-3-(4-methoxyphenyl)thiourea | C13H21N3OS

1-[3-(Dimethylamino)propyl]-3-(4-methoxyphenyl)thiourea

  • Molecular FormulaC13H21N3OS
  • Average mass267.390 Da
  • Monoisotopic mass267.140533 Da
  • ChemSpider ID1627008

More details:

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

1-[3-(Dimethylamino)propyl]-3-(4-methoxyphenyl)thioharnstoff [German] [ACD/IUPAC Name]
1-[3-(Dimethylamino)propyl]-3-(4-methoxyphenyl)thiourea [ACD/IUPAC Name]
1-[3-(Diméthylamino)propyl]-3-(4-méthoxyphényl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-[3-(dimethylamino)propyl]-N'-(4-methoxyphenyl)- [ACD/Index Name]
1-(3-Dimethylamino-propyl)-3-(4-methoxy-phenyl)-thiourea
23061-69-0 [RN]
3-[3-(DIMETHYLAMINO)PROPYL]-1-(4-METHOXYPHENYL)THIOUREA
N-[3-(dimethylamino)propyl]-N'-(4-methoxyphenyl)thiourea

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 372.2±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.9±3.0 kJ/mol
    Flash Point: 178.9±30.7 °C
    Index of Refraction: 1.595
    Molar Refractivity: 80.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.21
    ACD/LogD (pH 5.5): -1.54
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.87
    Polar Surface Area: 69 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 236.5±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-006  (Modified Grain method)
    Subcooled liquid VP: 3.59E-005 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):  6982
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  102.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.295E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -9.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7570
   Biowin2 (Non-Linear Model)     :   0.8731
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2411  (months      )
   Biowin4 (Primary Survey Model) :   3.4565  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3360
   Biowin6 (MITI Non-Linear Model):   0.1195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1711
 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):  0.00479 Pa (3.59E-005 mm Hg)
  Log Koa (Koawin est  ): 11.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000627 
       Octanol/air (Koa) model:  0.0297 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0221 
       Mackay model           :  0.0477 
       Octanol/air (Koa) model:  0.704 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.0398 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.668 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0349 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  153.5
      Log Koc:  2.186 

 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 = 0.599 (BCF = 3.97)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  9.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.68E+007  hours   (4.033E+006 days)
    Half-Life from Model Lake : 1.056E+009  hours   (4.4E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       8.52e-005       1.34         1000       
   Water     30.3            1.44e+003    1000       
   Soil      69.6            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.62e+003 hr

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