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ChemSpider 2D Image | 1,1'-{5-[Bis(2-chloroethyl)amino]-1,3-phenylene}diurea | C12H17Cl2N5O2

1,1'-{5-[Bis(2-chloroethyl)amino]-1,3-phenylene}diurea

  • Molecular FormulaC12H17Cl2N5O2
  • Average mass334.202 Da
  • Monoisotopic mass333.075928 Da
  • ChemSpider ID89977

More details:

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

1,1'-{5-[Bis(2-chlorethyl)amino]-1,3-phenylen}diharnstoff [German] [ACD/IUPAC Name]
1,1'-{5-[Bis(2-chloroethyl)amino]-1,3-phenylene}diurea [ACD/IUPAC Name]
1,1'-{5-[Bis(2-chloroéthyl)amino]-1,3-phénylène}diurée [French] [ACD/IUPAC Name]
1,1'-{5-[bis(2-chloroethyl)amino]benzene-1,3-diyl}diurea
Urea, N,N''-[5-[bis(2-chloroethyl)amino]-1,3-phenylene]bis- [ACD/Index Name]
{3-[Bis-(2-chloro-ethyl)-amino]-5-ureido-phenyl}-urea
58200-04-7 [RN]
59905-23-6 [RN]
N,N''-(5-(bis(2-chloroethyl)amino)-1,3-phenylene)bis-urea
Urea, N,N''-(5-(bis(2-chloroethyl)amino)-1,3-phenylene)bis-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC246083 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 512.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 263.8±30.1 °C
Index of Refraction: 1.694
Molar Refractivity: 85.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.72
ACD/KOC (pH 5.5): 132.04
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.45
ACD/KOC (pH 7.4): 146.41
Polar Surface Area: 113 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 72.0±3.0 dyne/cm
Molar Volume: 223.7±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) =  0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-011  (Modified Grain method)
    Subcooled liquid VP: 4.96E-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):  2677
       log Kow used: 0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0221 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.651E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.54  (KowWin est)
  Log Kaw used:  -21.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1604
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8595  (months      )
   Biowin4 (Primary Survey Model) :   2.8763  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1425
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4504
 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):  6.61E-007 Pa (4.96E-009 mm Hg)
  Log Koa (Koawin est  ): 21.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.54 
       Octanol/air (Koa) model:  1.26E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.1272 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1115
      Log Koc:  3.047 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.487E+019  hours   (2.703E+018 days)
    Half-Life from Model Lake : 7.077E+020  hours   (2.949E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.98e-014       1.23         1000       
   Water     47.1            1.44e+003    1000       
   Soil      52.8            2.88e+003    1000       
   Sediment  0.0947          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

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