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Search term: C19H25N3S (Found by molecular formula)
ChemSpider 2D Image | 1-[4-(Diethylamino)phenyl]-3-(2-phenylethyl)thiourea | C19H25N3S

1-[4-(Diethylamino)phenyl]-3-(2-phenylethyl)thiourea

  • Molecular FormulaC19H25N3S
  • Average mass327.487 Da
  • Monoisotopic mass327.176910 Da
  • ChemSpider ID841867

More details:

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

1-[4-(Diethylamino)phenyl]-3-(2-phenylethyl)thioharnstoff [German] [ACD/IUPAC Name]
1-[4-(Diethylamino)phenyl]-3-(2-phenylethyl)thiourea [ACD/IUPAC Name]
1-[4-(Diéthylamino)phényl]-3-(2-phényléthyl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-[4-(diethylamino)phenyl]-N'-(2-phenylethyl)- [ACD/Index Name]
{[4-(diethylamino)phenyl]amino}[(2-phenylethyl)amino]methane-1-thione
1-(4-Diethylamino-phenyl)-3-phenethyl-thiourea
3-[4-(DIETHYLAMINO)PHENYL]-1-(2-PHENYLETHYL)THIOUREA
N-[4-(diethylamino)phenyl]-N'-(2-phenylethyl)thiourea

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

ZINC00611884 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 473.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 240.1±31.5 °C
Index of Refraction: 1.644
Molar Refractivity: 104.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 9.72
ACD/KOC (pH 5.5): 55.26
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 305.98
ACD/KOC (pH 7.4): 1739.51
Polar Surface Area: 59 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 287.4±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-008  (Modified Grain method)
    Subcooled liquid VP: 6.24E-007 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):  7.18
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0096018 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.182E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -7.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7793
   Biowin2 (Non-Linear Model)     :   0.7690
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1136  (months      )
   Biowin4 (Primary Survey Model) :   3.2290  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0530
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6503
 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):  8.32E-005 Pa (6.24E-007 mm Hg)
  Log Koa (Koawin est  ): 12.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0361 
       Octanol/air (Koa) model:  0.631 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.566 
       Mackay model           :  0.743 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 292.5398 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.325 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.654 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.196E+004
      Log Koc:  4.342 

 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 = 2.978 (BCF = 950.1)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.846E+006  hours   (7.691E+004 days)
    Half-Life from Model Lake : 2.014E+007  hours   (8.39E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.00493         0.877        1000       
   Water     7.75            1.44e+003    1000       
   Soil      77.7            2.88e+003    1000       
   Sediment  14.5            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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