ChemSpider 2D Image | cis-4-[(2-Amino-3,5-dibromobenzyl)amino]cyclohexanol | C13H18Br2N2O

cis-4-[(2-Amino-3,5-dibromobenzyl)amino]cyclohexanol

  • Molecular FormulaC13H18Br2N2O
  • Average mass378.103 Da
  • Monoisotopic mass375.978577 Da
  • ChemSpider ID10276823

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

cis-4-[(2-Amino-3,5-dibrombenzyl)amino]cyclohexanol [German] [ACD/IUPAC Name]
cis-4-[(2-Amino-3,5-dibromobenzyl)amino]cyclohexanol [ACD/IUPAC Name]
cis-4-[(2-Amino-3,5-dibromobenzyl)amino]cyclohexanol [French] [ACD/IUPAC Name]
Cyclohexanol, 4-[[(2-amino-3,5-dibromophenyl)methyl]amino]-, cis- [ACD/Index Name]
(1s,4s)-4-{[(2-amino-3,5-dibromophenyl)methyl]amino}cyclohexan-1-ol
107814-37-9 [RN]
cis-4-((2-Amino-3,5-dibromobenzyl)amino)cyclohexanol
Cyclohexanol,4-[[(2-amino-3,5-dibromophenyl)methyl]amino]-,cis-
MFCD28143339
rac-cis-ambroxol

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

    Density: 1.7±0.0 g/cm3
    Boiling Point: 468.6±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±0.0 kJ/mol
    Flash Point: 237.2±0.0 °C
    Index of Refraction: 1.654
    Molar Refractivity: 81.3±0.0 cm3
    #H bond acceptors: 3
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 2.31
    ACD/KOC (pH 5.5): 9.62
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 71.63
    ACD/KOC (pH 7.4): 298.88
    Polar Surface Area: 58 Å2
    Polarizability: 32.2±0.0 10-24cm3
    Surface Tension: 63.3±0.0 dyne/cm
    Molar Volume: 221.9±0.0 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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-010  (Modified Grain method)
    Subcooled liquid VP: 1.72E-008 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):  90.45
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21817 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.217E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -12.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4257
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1411  (months      )
   Biowin4 (Primary Survey Model) :   3.0595  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0221
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2690
 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):  2.29E-006 Pa (1.72E-008 mm Hg)
  Log Koa (Koawin est  ): 15.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31 
       Octanol/air (Koa) model:  1.62E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.1923 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.086 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  85.44
      Log Koc:  1.932 

 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 = 1.710 (BCF = 51.25)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.272E+011  hours   (9.468E+009 days)
    Half-Life from Model Lake : 2.479E+012  hours   (1.033E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       1.61e-006       2.17         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.348           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement