ChemSpider 2D Image | p-Hydroxyaniline mustard | C10H13Cl2NO

p-Hydroxyaniline mustard

  • Molecular FormulaC10H13Cl2NO
  • Average mass234.122 Da
  • Monoisotopic mass233.037415 Da
  • ChemSpider ID64161

More details:






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

1204-69-9 [RN]
4-[Bis(2-chlorethyl)amino]phenol [German] [ACD/IUPAC Name]
4-[Bis(2-chloroethyl)amino]phenol [ACD/IUPAC Name]
4-[Bis(2-chloroéthyl)amino]phénol [French] [ACD/IUPAC Name]
Phenol, 4-[bis(2-chloroethyl)amino]- [ACD/Index Name]
p-Hydroxyaniline mustard
1457-06-3 [RN]
21667-04-9 [RN]
4-(Bis(2-chloroethyl)amino)phenol
4-[Bis-(2-chloro-ethyl)-amino]-phenol
More...

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

BRN 2212728 [DBID]
NCIOpen2_004170 [DBID]
NSC132094 [DBID]
NSC80830 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 380.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 183.7±26.5 °C
Index of Refraction: 1.591
Molar Refractivity: 61.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 23.62
ACD/KOC (pH 5.5): 307.46
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.59
ACD/KOC (pH 7.4): 411.11
Polar Surface Area: 23 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 181.6±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.67E-006  (Modified Grain method)
    Subcooled liquid VP: 5.97E-005 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):  110.8
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  169.65 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.411E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -7.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3239
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1370  (months      )
   Biowin4 (Primary Survey Model) :   3.0604  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2277
   Biowin6 (MITI Non-Linear Model):   0.0250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4651
 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):  0.00796 Pa (5.97E-005 mm Hg)
  Log Koa (Koawin est  ): 9.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000377 
       Octanol/air (Koa) model:  0.00208 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0134 
       Mackay model           :  0.0293 
       Octanol/air (Koa) model:  0.143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.1599 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.187 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1585
      Log Koc:  3.200 

 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 = 1.479 (BCF = 30.12)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.594E+005  hours   (1.914E+004 days)
    Half-Life from Model Lake : 5.012E+006  hours   (2.088E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       0.00912         2.37         1000       
   Water     12.4            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.209           1.3e+004     0          
     Persistence Time: 2.37e+003 hr




                    

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