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ChemSpider 2D Image | 5-[Bis(2-chloroethyl)amino]-N-[2-(dimethylamino)ethyl]-2,4-dinitrobenzamide | C15H21Cl2N5O5

5-[Bis(2-chloroethyl)amino]-N-[2-(dimethylamino)ethyl]-2,4-dinitrobenzamide

  • Molecular FormulaC15H21Cl2N5O5
  • Average mass422.264 Da
  • Monoisotopic mass421.091980 Da
  • ChemSpider ID116940

More details:

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

5-[Bis(2-chlorethyl)amino]-N-[2-(dimethylamino)ethyl]-2,4-dinitrobenzamid [German] [ACD/IUPAC Name]
5-[Bis(2-chloroethyl)amino]-N-[2-(dimethylamino)ethyl]-2,4-dinitrobenzamide [ACD/IUPAC Name]
5-[Bis(2-chloroéthyl)amino]-N-[2-(diméthylamino)éthyl]-2,4-dinitrobenzamide [French] [ACD/IUPAC Name]
Benzamide, 5-[bis(2-chloroethyl)amino]-N-[2-(dimethylamino)ethyl]-2,4-dinitro- [ACD/Index Name]
142439-63-2 [RN]
5-(bis(2-chloroethyl)amino)-N-(2-(dimethylamino)ethyl)-2,4-dinitrobenzamide
5-[Bis-(2-chloro-ethyl)-amino]-N-(2-dimethylamino-ethyl)-2,4-dinitro-benzamide
Benzamide, 5-(bis(2-chloroethyl)amino)-N-(2-(dimethylamino)ethyl)-2,4-dinitro-
Debcadb
N-((N,N-dimethylamino)ethyl)-5-(N,N-bis(2-chloroethyl)amino)-2,4-dinitrobenzamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 557.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 290.6±30.1 °C
Index of Refraction: 1.599
Molar Refractivity: 103.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 0.77
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 2.42
ACD/KOC (pH 7.4): 45.60
Polar Surface Area: 127 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 304.0±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.91E-013  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  9.366
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  105.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.099E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -15.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4867
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0167  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4500  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6464
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5330
 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):  2.68E-008 Pa (2.01E-010 mm Hg)
  Log Koa (Koawin est  ): 18.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  112 
       Octanol/air (Koa) model:  9.55E+005 
   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 =  97.5159 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.316 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    :  2524
      Log Koc:  3.402 

 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 = 1.442 (BCF = 27.68)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.174E+014  hours   (1.323E+013 days)
    Half-Life from Model Lake : 3.463E+015  hours   (1.443E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       6.73e-008       2.63         1000       
   Water     8.64            4.32e+003    1000       
   Soil      91.2            8.64e+003    1000       
   Sediment  0.142           3.89e+004    0          
     Persistence Time: 5.76e+003 hr

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