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Search term: alpha-N-dichloroacetyl-p-aminophenylserinol (Found by approved synonym)
ChemSpider 2D Image | ALPHA-N-DICHLOROACETYL-P-AMINOPHENYLSERINOL | C11H14Cl2N2O3

α-N-DICHLOROACETYL-P-AMINOPHENYLSERINOL

  • Molecular FormulaC11H14Cl2N2O3
  • Average mass293.147 Da
  • Monoisotopic mass292.038147 Da
  • ChemSpider ID393391

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

7411-64-5 [RN]
Acetamide, N-[(1R,2R)-2-(4-aminophenyl)-2-hydroxy-1-(hydroxymethyl)ethyl]-2,2-dichloro- [ACD/Index Name]
N-[(1R,2R)-1-(4-Aminophenyl)-1,3-dihydroxy-2-propanyl]-2,2-dichloracetamid [German] [ACD/IUPAC Name]
N-[(1R,2R)-1-(4-Aminophenyl)-1,3-dihydroxy-2-propanyl]-2,2-dichloroacetamide [ACD/IUPAC Name]
N-[(1R,2R)-1-(4-Aminophényl)-1,3-dihydroxy-2-propanyl]-2,2-dichloroacétamide [French] [ACD/IUPAC Name]
N-[(1R,2R)-2-(4-Aminophenyl)-2-hydroxy-1-(hydroxymethyl)ethyl]-2,2-dichloroacetamide
α-N-DICHLOROACETYL-P-AMINOPHENYLSERINOL
(1R,2R)-1-(4-aminophenyl)-2-(dichloroacetylamino)-1,3-propanediol
CLK
N-((1R,2R)-1-(4-aminophenyl)-1,3-dihydroxypropan-2-yl)-2,2-dichloroacetamide
More...
  • Miscellaneous

    • Chemical Class:

      A secondary carboxamide resulting from the formal condensation of the amino group of (1R,2R)-2-amino-1-(4-aminophenyl)propane-1,3-diol with the carboxy group of dichl; oroacetic acid. It is an interme diate used in the biosynthesis pathway of the antibiotic, chloramphenicol. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:47325
      A secondary carboxamide resulting from the formal condensation of the amino group of (1R,2R)-2-amino-1-(4-aminophenyl)propane-1,3-diol with the carboxy group of dichloroacetic acid. It is an intermedi ate used in the biosynthesis pathway of the antibiotic, chloramphenicol. ChEBI CHEBI:47325

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

Density: 1.5±0.1 g/cm3
Boiling Point: 634.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.6±3.0 kJ/mol
Flash Point: 337.6±31.5 °C
Index of Refraction: 1.623
Molar Refractivity: 70.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -0.26
ACD/LogD (pH 5.5): -0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.51
ACD/LogD (pH 7.4): -0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.73
Polar Surface Area: 96 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 65.0±3.0 dyne/cm
Molar Volume: 199.3±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) =  0.18
    Log Kow (Exper. database match) =  -0.29
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.34E-013  (Modified Grain method)
    Subcooled liquid VP: 8.66E-011 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):  1166
       log Kow used: -0.29 (expkow database)
       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:
       Aromatic Amines
       Benzyl Alcohols
       Haloacetamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.090E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.29  (exp database)
  Log Kaw used:  -17.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6791
   Biowin2 (Non-Linear Model)     :   0.1371
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3358  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5795  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1046
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4277
 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):  1.15E-008 Pa (8.66E-011 mm Hg)
  Log Koa (Koawin est  ): 16.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  260 
       Octanol/air (Koa) model:  1.5E+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 = 159.9351 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.803 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    :  10
      Log Koc:  1.000 

 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: -0.29 (expkow database)

 Volatilization from Water:
    Henry LC:  2.05E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.89E+015  hours   (2.037E+014 days)
    Half-Life from Model Lake : 5.334E+016  hours   (2.223E+015 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       4.06e-008       1.61         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr

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