ChemSpider 2D Image | BW A770U | C23H23NO2

BW A770U

  • Molecular FormulaC23H23NO2
  • Average mass345.434 Da
  • Monoisotopic mass345.172882 Da
  • ChemSpider ID51449

More details:






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

1,3-Propanediol, 2-((6-chrysenylmethyl)amino)-2-methyl-
1,3-Propanediol, 2-[(6-chrysenylmethyl)amino]-2-methyl- [ACD/Index Name]
2-((6-Chrysenylmethyl)amino)-2-methyl-1,3-propanediol
2-[(6-Chrysenylmethyl)amino]-2-methyl-1,3-propandiol [German] [ACD/IUPAC Name]
2-[(6-Chrysenylmethyl)amino]-2-methyl-1,3-propanediol [ACD/IUPAC Name]
2-[(6-Chrysénylméthyl)amino]-2-méthyl-1,3-propanediol [French] [ACD/IUPAC Name]
2-[(Chrysen-6-ylmethyl)amino]-2-methylpropane-1,3-diol
2J71UR51UE
96389-68-3 [RN]
BW A770U
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6225 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 620.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.7±3.0 kJ/mol
Flash Point: 194.5±17.9 °C
Index of Refraction: 1.721
Molar Refractivity: 109.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 26.63
ACD/KOC (pH 5.5): 91.17
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1236.51
ACD/KOC (pH 7.4): 4233.67
Polar Surface Area: 52 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 278.0±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.54E-015  (Modified Grain method)
    Subcooled liquid VP: 1.1E-012 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):  0.6083
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.865 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.140E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -12.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2131
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7687  (months      )
   Biowin4 (Primary Survey Model) :   2.7958  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2416
   Biowin6 (MITI Non-Linear Model):   0.0374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1400
 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):  1.47E-010 Pa (1.1E-012 mm Hg)
  Log Koa (Koawin est  ): 17.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E+004 
       Octanol/air (Koa) model:  6.25E+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 = 204.4177 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 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    :  1.154E+004
      Log Koc:  4.062 

 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 = 2.197 (BCF = 157.2)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.783E+011  hours   (1.16E+010 days)
    Half-Life from Model Lake : 3.036E+012  hours   (1.265E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.0124          1.26         1000       
   Water     8.96            1.44e+003    1000       
   Soil      79.6            2.88e+003    1000       
   Sediment  11.4            1.3e+004     0          
     Persistence Time: 2.49e+003 hr




                    

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