ChemSpider 2D Image | N-Cyclopentyl-2-[2-(4-nitrophenoxy)propanoyl]hydrazinecarbothioamide | C15H20N4O4S

N-Cyclopentyl-2-[2-(4-nitrophenoxy)propanoyl]hydrazinecarbothioamide

  • Molecular FormulaC15H20N4O4S
  • Average mass352.409 Da
  • Monoisotopic mass352.120514 Da
  • ChemSpider ID2228538

More details:

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

N-Cyclopentyl-2-[2-(4-nitrophenoxy)propanoyl]hydrazincarbothioamid [German] [ACD/IUPAC Name]
N-Cyclopentyl-2-[2-(4-nitrophenoxy)propanoyl]hydrazinecarbothioamide [ACD/IUPAC Name]
N-Cyclopentyl-2-[2-(4-nitrophénoxy)propanoyl]hydrazinecarbothioamide [French] [ACD/IUPAC Name]
Propanoic acid, 2-(4-nitrophenoxy)-, 2-[(cyclopentylamino)thioxomethyl]hydrazide [ACD/Index Name]
MFCD04255536
N-[(CYCLOPENTYLCARBAMOTHIOYL)AMINO]-2-(4-NITROPHENOXY)PROPANAMIDE
N-{[(cyclopentylamino)thioxomethyl]amino}-2-(4-nitrophenoxy)propanamide

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.620
Molar Refractivity: 92.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.14
ACD/KOC (pH 5.5): 182.70
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.50
ACD/KOC (pH 7.4): 171.18
Polar Surface Area: 140 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 64.5±5.0 dyne/cm
Molar Volume: 262.8±5.0 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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-011  (Modified Grain method)
    Subcooled liquid VP: 3.6E-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):  18.69
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  401.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.781E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -13.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6168
   Biowin2 (Non-Linear Model)     :   0.6072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1385  (months      )
   Biowin4 (Primary Survey Model) :   3.5135  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5010
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8356
 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):  4.8E-007 Pa (3.6E-009 mm Hg)
  Log Koa (Koawin est  ): 15.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25 
       Octanol/air (Koa) model:  1.76E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.6801 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  506.6
      Log Koc:  2.705 

 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 = 1.208 (BCF = 16.13)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.067E+012  hours   (4.446E+010 days)
    Half-Life from Model Lake : 1.164E+013  hours   (4.85E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       2.23e-006       1.56         1000       
   Water     14.9            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  0.123           1.3e+004     0          
     Persistence Time: 2.35e+003 hr

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