ChemSpider 2D Image | Dextramycin | C11H12Cl2N2O5

Dextramycin

  • Molecular FormulaC11H12Cl2N2O5
  • Average mass323.129 Da
  • Monoisotopic mass322.012329 Da
  • ChemSpider ID292

More details:






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

126787-77-7 [RN]
2,2-Dichlor-N-[1,3-dihydroxy-1-(4-nitrophenyl)-2-propanyl]acetamid [German] [ACD/IUPAC Name]
2,2-Dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)-2-propanyl]acetamide [ACD/IUPAC Name]
2,2-Dichloro-N-[1,3-dihydroxy-1-(4-nitrophényl)-2-propanyl]acétamide [French] [ACD/IUPAC Name]
2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
205-161-2 [EINECS]
Acetamide, 2,2-dichloro-N-[2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]- [ACD/Index Name]
Acetamide, 2,2-dichloro-N-[2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]-, radical ion(1-), [R-(R*,R*)]-
Dextramycin
(1S,2S)-2-(2,2-Dichloroacetamido)-1-(4-nitrophenyl)-1,3-propanediol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

66974FR9Q1 [DBID]
BAS 00100616 [DBID]
C00918 [DBID]
C2813_SIGMA [DBID]
C8713_SIGMA [DBID]
CBDivE_006107 [DBID]
D00104 [DBID]
I 337A [DBID]
Maybridge1_004345 [DBID]
NCI-C55709 [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 644.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.0±3.0 kJ/mol
Flash Point: 343.8±31.5 °C
Index of Refraction: 1.612
Molar Refractivity: 72.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.51
ACD/KOC (pH 5.5): 85.50
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.51
ACD/KOC (pH 7.4): 85.46
Polar Surface Area: 115 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 66.1±3.0 dyne/cm
Molar Volume: 208.8±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) =  0.92
    Log Kow (Exper. database match) =  1.14
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-012  (Modified Grain method)
    MP  (exp database):  150.5 deg C
    Subcooled liquid VP: 3.32E-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):  388.5
       log Kow used: 1.14 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2500 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4859e+005 mg/L
    Wat Sol (Exper. database match) =  2500.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.915E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (exp database)
  Log Kaw used:  -16.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5935
   Biowin2 (Non-Linear Model)     :   0.0538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2349  (months      )
   Biowin4 (Primary Survey Model) :   3.5363  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0145
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3640
 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):  4.43E-009 Pa (3.32E-011 mm Hg)
  Log Koa (Koawin est  ): 17.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  678 
       Octanol/air (Koa) model:  3.62E+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 =  30.9744 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.144 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 = -0.472 (BCF = 0.3371)
       log Kow used: 1.14 (expkow database)

 Volatilization from Water:
    Henry LC:  2.29E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.596E+014  hours   (1.915E+013 days)
    Half-Life from Model Lake : 5.014E+015  hours   (2.089E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.55e-007       8.29         1000       
   Water     41.3            1.44e+003    1000       
   Soil      58.6            2.88e+003    1000       
   Sediment  0.0915          1.3e+004     0          
     Persistence Time: 1.33e+003 hr




                    

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