Found 172 results

Search term: MF = 'C_{16}H_{20}Cl_{2}N_{4}O_{3}'
ChemSpider 2D Image | 2-[(2E)-2-(2,6-Dichlorobenzylidene)hydrazino]-N-[3-(4-morpholinyl)propyl]-2-oxoacetamide | C16H20Cl2N4O3

2-[(2E)-2-(2,6-Dichlorobenzylidene)hydrazino]-N-[3-(4-morpholinyl)propyl]-2-oxoacetamide

  • Molecular FormulaC16H20Cl2N4O3
  • Average mass387.261 Da
  • Monoisotopic mass386.091248 Da
  • ChemSpider ID7868048

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(2E)-2-(2,6-Dichlorbenzyliden)hydrazino]-N-[3-(4-morpholinyl)propyl]-2-oxoacetamid [German] [ACD/IUPAC Name]
2-[(2E)-2-(2,6-Dichlorobenzylidene)hydrazino]-N-[3-(4-morpholinyl)propyl]-2-oxoacetamide [ACD/IUPAC Name]
2-[(2E)-2-(2,6-Dichlorobenzylidène)hydrazino]-N-[3-(4-morpholinyl)propyl]-2-oxoacétamide [French] [ACD/IUPAC Name]
2-[(2E)-2-(2,6-Dichlorobenzylidene)hydrazino]-N-[3-(morpholin-4-yl)propyl]-2-oxoacetamide
Acetic acid, 2-[[3-(4-morpholinyl)propyl]amino]-2-oxo-, 2-[(1E)-(2,6-dichlorophenyl)methylene]hydrazide [ACD/Index Name]
2-[(2E)-2-(2,6-dichlorobenzylidene)hydrazinyl]-N-[3-(morpholin-4-yl)propyl]-2-oxoacetamide
2-[N'-(2,6-Dichloro-benzylidene)-hydrazino]-N-(3-morpholin-4-yl-propyl)-2-oxo-acetamide

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

BAS 01237637 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.612
Molar Refractivity: 96.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.35
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 13.78
ACD/KOC (pH 7.4): 204.07
Polar Surface Area: 83 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 51.5±7.0 dyne/cm
Molar Volume: 277.7±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.64E-013  (Modified Grain method)
    Subcooled liquid VP: 1.71E-010 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):  381.3
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2565e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.537E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -14.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1441
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6125  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8660  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1423
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5237
 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):  2.28E-008 Pa (1.71E-010 mm Hg)
  Log Koa (Koawin est  ): 16.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  132 
       Octanol/air (Koa) model:  3.42E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.7274 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.747 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  763.8
      Log Koc:  2.883 

 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 = 0.187 (BCF = 1.537)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.646E+013  hours   (1.936E+012 days)
    Half-Life from Model Lake : 5.068E+014  hours   (2.112E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.7e-006        1.49         1000       
   Water     44.9            4.32e+003    1000       
   Soil      55              8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 1.77e+003 hr

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