ChemSpider 2D Image | 1-(3-Hydroxypropyl)-3-(4-phenoxyphenyl)thiourea | C16H18N2O2S

1-(3-Hydroxypropyl)-3-(4-phenoxyphenyl)thiourea

  • Molecular FormulaC16H18N2O2S
  • Average mass302.391 Da
  • Monoisotopic mass302.108887 Da
  • ChemSpider ID2003924

More details:

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

1-(3-Hydroxypropyl)-3-(4-phenoxyphenyl)thioharnstoff [German] [ACD/IUPAC Name]
1-(3-Hydroxypropyl)-3-(4-phenoxyphenyl)thiourea [ACD/IUPAC Name]
1-(3-Hydroxypropyl)-3-(4-phénoxyphényl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-(3-hydroxypropyl)-N'-(4-phenoxyphenyl)- [ACD/Index Name]
1-(3-Hydroxy-propyl)-3-(4-phenoxy-phenyl)-thiourea
5841-10-1 [RN]
664970-04-1 [RN]
AC1MBXQK
AGN-PC-0KJYNE
CHEMBL1300267
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5841101 [DBID]
AJ-292/41694746 [DBID]
MLS000702005 [DBID]
SMR000226808 [DBID]
ZINC03765098 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 456.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 229.8±31.5 °C
    Index of Refraction: 1.659
    Molar Refractivity: 88.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.68
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 45.20
    ACD/KOC (pH 5.5): 532.53
    ACD/LogD (pH 7.4): 2.48
    ACD/BCF (pH 7.4): 45.20
    ACD/KOC (pH 7.4): 532.52
    Polar Surface Area: 86 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 240.3±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.44E-011  (Modified Grain method)
    Subcooled liquid VP: 4.24E-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):  337.7
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8902 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.944E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -10.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2325
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6006  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8283  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5177
   Biowin6 (MITI Non-Linear Model):   0.3494
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0163
 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):  5.65E-007 Pa (4.24E-009 mm Hg)
  Log Koa (Koawin est  ): 13.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.31 
       Octanol/air (Koa) model:  21.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.8363 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.012 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.78
      Log Koc:  1.923 

 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 = 0.953 (BCF = 8.981)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.771E+009  hours   (1.571E+008 days)
    Half-Life from Model Lake : 4.114E+010  hours   (1.714E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       0.000543        2.02         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.288           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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