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Search term: MF = 'C_{20}H_{25}N_{3}O_{2}S'
ChemSpider 2D Image | N-Benzyl-2-[3-(4-isopropoxyphenyl)propanoyl]hydrazinecarbothioamide | C20H25N3O2S

N-Benzyl-2-[3-(4-isopropoxyphenyl)propanoyl]hydrazinecarbothioamide

  • Molecular FormulaC20H25N3O2S
  • Average mass371.496 Da
  • Monoisotopic mass371.166748 Da
  • ChemSpider ID1465904

More details:

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

1-[[1-oxo-3-(4-propan-2-yloxyphenyl)propyl]amino]-3-(phenylmethyl)thiourea
Benzenepropanoic acid, 4-(1-methylethoxy)-, 2-[[(phenylmethyl)amino]thioxomethyl]hydrazide [ACD/Index Name]
N-Benzyl-2-[3-(4-isopropoxyphenyl)propanoyl]hydrazincarbothioamid [German] [ACD/IUPAC Name]
N-Benzyl-2-[3-(4-isopropoxyphenyl)propanoyl]hydrazinecarbothioamide [ACD/IUPAC Name]
N-Benzyl-2-[3-(4-isopropoxyphényl)propanoyl]hydrazinecarbothioamide [French] [ACD/IUPAC Name]
1-benzyl-3-[3-(4-isopropoxyphenyl)propanoylamino]thiourea
1-benzyl-3-[3-(4-propan-2-yloxyphenyl)propanoylamino]thiourea
397848-46-3 [RN]
N-[(benzylcarbamothioyl)amino]-3-[4-(propan-2-yloxy)phenyl]propanamide
N-benzyl-2-{3-[4-(propan-2-yloxy)phenyl]propanoyl}hydrazinecarbothioamide

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

ZINC02280465 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.595
    Molar Refractivity: 108.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 229.22
    ACD/KOC (pH 5.5): 1702.34
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 225.45
    ACD/KOC (pH 7.4): 1674.34
    Polar Surface Area: 94 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 318.4±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.3E-012  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  3.634
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2996 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.251E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -12.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0955
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2130  (months      )
   Biowin4 (Primary Survey Model) :   3.5307  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4821
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6226
 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):  2.27E-007 Pa (1.7E-009 mm Hg)
  Log Koa (Koawin est  ): 16.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.2 
       Octanol/air (Koa) model:  6.05E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.9028 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.683 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.021E+004
      Log Koc:  4.604 

 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 = 2.096 (BCF = 124.7)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.668E+011  hours   (1.112E+010 days)
    Half-Life from Model Lake :  2.91E+012  hours   (1.213E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       1.65e-005       1.37         1000       
   Water     8.98            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.07            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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