ChemSpider 2D Image | 5-(2-Amino-1-hydroxyethyl)-1,3-dibromo-2-{3-[(cyanocarbonyl)amino]propoxy}benzene | C13H15Br2N3O3

5-(2-Amino-1-hydroxyethyl)-1,3-dibromo-2-{3-[(cyanocarbonyl)amino]propoxy}benzene

  • Molecular FormulaC13H15Br2N3O3
  • Average mass421.085 Da
  • Monoisotopic mass418.947998 Da
  • ChemSpider ID8868807

More details:






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

5-(2-Amino-1-hydroxyethyl)-1,3-dibrom-2-{3-[(cyancarbonyl)amino]propoxy}benzol [German] [ACD/IUPAC Name]
5-(2-Amino-1-hydroxyethyl)-1,3-dibromo-2-{3-[(cyanocarbonyl)amino]propoxy}benzene [ACD/IUPAC Name]
5-(2-Amino-1-hydroxyéthyl)-1,3-dibromo-2-{3-[(cyanocarbonyl)amino]propoxy}benzène [French] [ACD/IUPAC Name]
Benzene, 5-(2-amino-1-hydroxyethyl)-1,3-dibromo-2-[3-[(cyanocarbonyl)amino]propoxy]- [ACD/Index Name]
7-Hydroxyceratinamine

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.608
Molar Refractivity: 85.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.70
ACD/LogD (pH 5.5): -1.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.30
Polar Surface Area: 108 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 245.9±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) =  -0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-014  (Modified Grain method)
    Subcooled liquid VP: 6.47E-012 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):  121.1
       log Kow used: -0.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.624E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.36  (KowWin est)
  Log Kaw used:  -17.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7709
   Biowin2 (Non-Linear Model)     :   0.1358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1229  (months      )
   Biowin4 (Primary Survey Model) :   3.1830  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3870
   Biowin6 (MITI Non-Linear Model):   0.0860
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2703
 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):  8.63E-010 Pa (6.47E-012 mm Hg)
  Log Koa (Koawin est  ): 17.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.48E+003 
       Octanol/air (Koa) model:  7.19E+004 
   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 =  63.0003 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.037 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    :  39.99
      Log Koc:  1.602 

 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: -0.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.301E+016  hours   (1.375E+015 days)
    Half-Life from Model Lake : 3.601E+017  hours   (1.5E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       9.02e-008       4.08         1000       
   Water     49.2            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.18e+003 hr




                    

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