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ChemSpider 2D Image | N-({2-[(4-Methoxyphenyl)acetyl]hydrazino}carbonothioyl)-2,2-dimethylpropanamide | C15H21N3O3S

N-({2-[(4-Methoxyphenyl)acetyl]hydrazino}carbonothioyl)-2,2-dimethylpropanamide

  • Molecular FormulaC15H21N3O3S
  • Average mass323.410 Da
  • Monoisotopic mass323.130371 Da
  • ChemSpider ID2254386

More details:






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

Benzeneacetic acid, 4-methoxy-, 2-[[(2,2-dimethyl-1-oxopropyl)amino]thioxomethyl]hydrazide [ACD/Index Name]
N-({2-[(4-Methoxyphenyl)acetyl]hydrazino}carbonothioyl)-2,2-dimethylpropanamid [German] [ACD/IUPAC Name]
N-({2-[(4-Methoxyphenyl)acetyl]hydrazino}carbonothioyl)-2,2-dimethylpropanamide [ACD/IUPAC Name]
N-({2-[2-(4-Méthoxyphényl)acétyl]hydrazino}carbonothioyl)-2,2-diméthylpropanamide [French] [ACD/IUPAC Name]
817570-97-1 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
MFCD05127863
N-({[2-(4-methoxyphenyl)acetylamino]amino}thioxomethyl)-2,2-dimethylpropanamide
N-({2-[(4-methoxyphenyl)acetyl]hydrazinyl}carbonothioyl)-2,2-dimethylpropanamide
N-({2-[2-(4-methoxyphenyl)acetyl]hydrazino}carbothioyl)-2,2-dimethylpropanamide
More...

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

ZINC04820605 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.566
Molar Refractivity: 88.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.80
ACD/KOC (pH 5.5): 136.98
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.19
ACD/KOC (pH 7.4): 84.35
Polar Surface Area: 112 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 271.0±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-011  (Modified Grain method)
    Subcooled liquid VP: 1.98E-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):  162.8
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  657.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.928E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -11.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8064
   Biowin2 (Non-Linear Model)     :   0.9011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0852  (months      )
   Biowin4 (Primary Survey Model) :   3.4417  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2547
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7098
 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):  2.64E-007 Pa (1.98E-009 mm Hg)
  Log Koa (Koawin est  ): 13.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.4 
       Octanol/air (Koa) model:  5.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.3200 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.242 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    :  491
      Log Koc:  2.691 

 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 = 0.869 (BCF = 7.39)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.56E+009  hours   (3.567E+008 days)
    Half-Life from Model Lake : 9.338E+010  hours   (3.891E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       0.000601        2.48         1000       
   Water     22.3            1.44e+003    1000       
   Soil      77.6            2.88e+003    1000       
   Sediment  0.0927          1.3e+004     0          
     Persistence Time: 1.93e+003 hr




                    

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