ChemSpider 2D Image | 1-Benzyl-1-isopropyl-3-(4-isopropylphenyl)thiourea | C20H26N2S

1-Benzyl-1-isopropyl-3-(4-isopropylphenyl)thiourea

  • Molecular FormulaC20H26N2S
  • Average mass326.499 Da
  • Monoisotopic mass326.181671 Da
  • ChemSpider ID2013612

More details:

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

1-Benzyl-1-isopropyl-3-(4-isopropylphenyl)thioharnstoff [German] [ACD/IUPAC Name]
1-Benzyl-1-isopropyl-3-(4-isopropylphenyl)thiourea [ACD/IUPAC Name]
1-Benzyl-1-isopropyl-3-(4-isopropylphényl)thiourée [French] [ACD/IUPAC Name]
N-benzyl-N-isopropyl-N'-(4-isopropylphenyl)thiourea
Thiourea, N-(1-methylethyl)-N'-[4-(1-methylethyl)phenyl]-N-(phenylmethyl)- [ACD/Index Name]

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

Maybridge4_003662 [DBID]
ZINC00099257 [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: 432.5±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 215.4±29.6 °C
Index of Refraction: 1.614
Molar Refractivity: 104.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 3556.42
ACD/KOC (pH 5.5): 12117.37
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3556.43
ACD/KOC (pH 7.4): 12117.41
Polar Surface Area: 47 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 298.3±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-007  (Modified Grain method)
    Subcooled liquid VP: 2.45E-006 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):  1.18
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017463 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.714E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -5.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9850
   Biowin2 (Non-Linear Model)     :   0.9689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3706  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5185  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1731
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9453
 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):  0.000327 Pa (2.45E-006 mm Hg)
  Log Koa (Koawin est  ): 11.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00918 
       Octanol/air (Koa) model:  0.0259 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.249 
       Mackay model           :  0.424 
       Octanol/air (Koa) model:  0.675 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.5158 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.847 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.336 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.14E+004
      Log Koc:  4.330 

 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 = 3.690 (BCF = 4898)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9122  hours   (380.1 days)
    Half-Life from Model Lake : 9.966E+004  hours   (4153 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.58  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       0.0348          1.69         1000       
   Water     5.67            900          1000       
   Soil      42.1            1.8e+003     1000       
   Sediment  52.2            8.1e+003     0          
     Persistence Time: 2.16e+003 hr

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