ChemSpider 2D Image | N-Allyl-N'-[(Z)-{4-[(4-tert-butylbenzyl)oxy]-3-methoxyphenyl}methylene]carbamohydrazonothioic acid | C23H29N3O2S

N-Allyl-N'-[(Z)-{4-[(4-tert-butylbenzyl)oxy]-3-methoxyphenyl}methylene]carbamohydrazonothioic acid

  • Molecular FormulaC23H29N3O2S
  • Average mass411.560 Da
  • Monoisotopic mass411.198059 Da
  • ChemSpider ID12253367

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-N-Allyl-2-(3-methoxy-4-{[4-(2-methyl-2-propanyl)benzyl]oxy}benzyliden)hydrazincarbothioamid [German] [ACD/IUPAC Name]
(2Z)-N-Allyl-2-(3-methoxy-4-{[4-(2-methyl-2-propanyl)benzyl]oxy}benzylidene)hydrazinecarbothioamide [ACD/IUPAC Name]
(2Z)-N-Allyl-2-(3-méthoxy-4-{[4-(2-méthyl-2-propanyl)benzyl]oxy}benzylidène)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
benzaldehyde, 4-[[4-(1,1-dimethylethyl)phenyl]methoxy]-3-methoxy-, 2-[(1Z)-mercapto(2-propen-1-ylamino)methylene]hydrazone
Hydrazinecarbothioamide, 2-[[4-[[4-(1,1-dimethylethyl)phenyl]methoxy]-3-methoxyphenyl]methylene]-N-2-propen-1-yl-, (2Z)- [ACD/Index Name]
N-Allyl-N'-[(Z)-{4-[(4-tert-butylbenzyl)oxy]-3-methoxyphenyl}methylene]carbamohydrazonothioic acid
(1Z,3Z)-4-(4-{[4-(tert-butyl)phenyl]methoxy}-3-methoxyphenyl)-1-(prop-2-enylamino)-2,3-diazabuta-1,3-diene-1-thiol
1-[(Z)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea

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

Density: 1.1±0.1 g/cm3
Boiling Point: 527.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 272.7±32.9 °C
Index of Refraction: 1.553
Molar Refractivity: 122.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.15
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 65.70
ACD/KOC (pH 5.5): 135.77
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 65.70
ACD/KOC (pH 7.4): 135.77
Polar Surface Area: 94 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 36.0±7.0 dyne/cm
Molar Volume: 382.4±7.0 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) =  6.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-010  (Modified Grain method)
    Subcooled liquid VP: 2.41E-008 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):  0.007535
       log Kow used: 6.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0039553 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.465E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.48  (KowWin est)
  Log Kaw used:  -9.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6315
   Biowin2 (Non-Linear Model)     :   0.4845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9613  (months      )
   Biowin4 (Primary Survey Model) :   3.2547  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0075
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2972
 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):  3.21E-006 Pa (2.41E-008 mm Hg)
  Log Koa (Koawin est  ): 16.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  4.95E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.3981 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.678 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.766E+006
      Log Koc:  6.442 

 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 = 4.293 (BCF = 1.961e+004)
       log Kow used: 6.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.245E+008  hours   (1.352E+007 days)
    Half-Life from Model Lake :  3.54E+009  hours   (1.475E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.41  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.63  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       0.000414        1.28         1000       
   Water     1.62            1.44e+003    1000       
   Soil      44.8            2.88e+003    1000       
   Sediment  53.6            1.3e+004     0          
     Persistence Time: 5.76e+003 hr

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