ChemSpider 2D Image | TCMDC-125481 | C8H7Cl2NO

TCMDC-125481

  • Molecular FormulaC8H7Cl2NO
  • Average mass204.053 Da
  • Monoisotopic mass202.990463 Da
  • ChemSpider ID15670

More details:






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

2150-93-8 [RN]
3',4'-Dichloroacetanilide
Acetamide, N-(3,4-dichlorophenyl)- [ACD/Index Name]
MFCD00018148 [MDL number]
N-(3,4-Dichlorophenyl)acetamide [ACD/IUPAC Name]
N-(3,4-Dichlorophényl)acétamide [French] [ACD/IUPAC Name]
N-(3,4-Dichlorphenyl)acetamid [German] [ACD/IUPAC Name]
TCMDC-125481
[2150-93-8]
175205-56-8 [RN]
More...

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

N6H98GF14R [DBID]
AI3-31362 [DBID]
Maybridge4_003067 [DBID]
NCI60_002522 [DBID]
NSC 17008 [DBID]
NSC 30069 [DBID]
NSC17008 [DBID]
NSC30069 [DBID]
UNII:N6H98GF14R [DBID]
UNII-N6H98GF14R [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 361.0±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 172.1±25.1 °C
Index of Refraction: 1.603
Molar Refractivity: 50.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 125.83
ACD/KOC (pH 5.5): 1108.28
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 125.83
ACD/KOC (pH 7.4): 1108.28
Polar Surface Area: 29 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 146.4±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) =  2.39
    Log Kow (Exper. database match) =  3.00
       Exper. Ref:  Nakagawa,Y et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000191 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):  114.3
       log Kow used: 3.00 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  464.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.745E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (exp database)
  Log Kaw used:  -6.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4957
   Biowin2 (Non-Linear Model)     :   0.2264
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2808  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2691
   Biowin6 (MITI Non-Linear Model):   0.0733
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9022
 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):  0.0255 Pa (0.000191 mm Hg)
  Log Koa (Koawin est  ): 9.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  0.00177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00424 
       Mackay model           :  0.00934 
       Octanol/air (Koa) model:  0.124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6522 E-12 cm3/molecule-sec
      Half-Life =     4.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    48.394 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00679 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102
      Log Koc:  2.009 

 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 = 1.610 (BCF = 40.74)
       log Kow used: 3.00 (expkow database)

 Volatilization from Water:
    Henry LC:  3.39E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.467E+005  hours   (1.028E+004 days)
    Half-Life from Model Lake : 2.692E+006  hours   (1.121E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       0.0256          96.8         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.294           8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

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