InChI=1/C16H16Cl2N2O4/c17-13-6-1-10(7-14(13)18)8-19-15(9-21)16(22)11-2-4-12(5-3-11)20(23)24/h1-7,15-16,19,21-22H,8-9H2

Inherent Properties, Identifiers and References

ChemSpider ID:	4032143
Empirical Formula:	C₁₆H₁₆Cl₂N₂O₄
Molecular Weight:	371.2152
Nominal Mass:	370 Da
Average Mass:	371.2152 Da
Monoisotopic Mass:	370.048712 Da

Systematic Name:

2-[(3,4-dichlorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol

SMILES:

Clc1ccc(cc1Cl)CNC(C(O)c2ccc([N+]([O-])=O)cc2)CO Copy

InChI:

InChI=1/C16H16Cl2N2O4/c17-13-6-1-10(7-14(13)18)8-19-15(9-21)16(22)11-2-4-12(5-3-11)20(23)24/h1-7,15-16,19,21-22H,8-9H2 Copy

InChIKey:

RXHJXHYWDLEDAX-UHFFFAOYAZ

Std. InChI:

InChI=1S/C16H16Cl2N2O4/c17-13-6-1-10(7-14(13)18)8-19-15(9-21)16(22)11-2-4-12(5-3-11)20(23)24/h1-7,15-16,19,21-22H,8-9H2 Copy

Std. InChIKey:

RXHJXHYWDLEDAX-UHFFFAOYSA-N

Patents

Articles

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	3.80	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	6	#H bond donors:	3
#Freely Rotating Bonds:	9	Polar Surface Area:	67.52 Å²
Index of Refraction:	1.64	Molar Refractivity:	92.51 cm³
Molar Volume:	256.6 cm³	Polarizability:	36.67 10^-24cm³
Surface Tension:	62 dyne/cm	Density:	1.446 g/cm³
Flash Point:	300.8 °C	Enthalpy of Vaporization:	90.45 kJ/mol
Boiling Point:	573.8 °C at 760 mmHg	Vapour Pressure:	5.25E-14 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.58E-013  (Modified Grain method)
    Subcooled liquid VP: 5.59E-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):  39.55
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  642.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.891E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -13.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3722
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1404  (months      )
   Biowin4 (Primary Survey Model) :   3.1753  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2211
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5218
 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):  7.45E-009 Pa (5.59E-011 mm Hg)
  Log Koa (Koawin est  ): 16.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  403 
       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 = 113.2078 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.134 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    :  596.8
      Log Koc:  2.776 

 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 = 1.070 (BCF = 11.75)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.04E+012  hours   (8.499E+010 days)
    Half-Life from Model Lake : 2.225E+013  hours   (9.272E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       6.14e-005       2.27         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.355           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

SimBioSys LASSO