ChemSpider 2D Image | Nordefrin | C9H13NO3

Nordefrin

  • Molecular FormulaC9H13NO3
  • Average mass183.204 Da
  • Monoisotopic mass183.089539 Da
  • ChemSpider ID3780

More details:






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

(±)-3,4-Dihydroxynorephedrine
1,2-Benzenediol, 4-(2-amino-1-hydroxypropyl)- [ACD/Index Name]
229-452-9 [EINECS]
3,4-Dihydroxyphenylpropanolamine
4-(2-Amino-1-hydroxypropyl)-1,2-benzenediol [ACD/IUPAC Name]
4-(2-Amino-1-hydroxypropyl)-1,2-benzènediol [French] [ACD/IUPAC Name]
4-(2-Amino-1-hydroxypropyl)-1,2-benzoldiol [German] [ACD/IUPAC Name]
4-(2-Amino-1-hydroxypropyl)benzene-1,2-diol
6539-57-7 [RN]
a-(1-Aminoethyl)-3,4-dihydroxybenzyl Alcohol
More...

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

C11768 [DBID]
D02388 [DBID]
DivK1c_006877 [DBID]
KBio1_001821 [DBID]
KBio2_001452 [DBID]
KBio2_004020 [DBID]
KBio2_006588 [DBID]
KBio3_001986 [DBID]
KBioGR_001854 [DBID]
KBioSS_001452 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 431.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 214.8±27.3 °C
Index of Refraction: 1.633
Molar Refractivity: 49.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -0.53
ACD/LogD (pH 5.5): -3.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 67.6±3.0 dyne/cm
Molar Volume: 137.9±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) =  -0.74
    Log Kow (Exper. database match) =  -1.43
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-007  (Modified Grain method)
    Subcooled liquid VP: 6.17E-006 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):  1e+006
       log Kow used: -1.43 (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:
       Aliphatic Amines
       Phenols
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.398E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.43  (exp database)
  Log Kaw used:  -16.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2045
   Biowin2 (Non-Linear Model)     :   0.9885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0915  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8355  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4546
   Biowin6 (MITI Non-Linear Model):   0.3718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8090
 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):  0.000823 Pa (6.17E-006 mm Hg)
  Log Koa (Koawin est  ): 15.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00365 
       Octanol/air (Koa) model:  522 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.116 
       Mackay model           :  0.226 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.5634 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.204 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.171 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  151.6
      Log Koc:  2.181 

 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: -1.43 (expkow database)

 Volatilization from Water:
    Henry LC:  4.27E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.856E+015  hours   (7.733E+013 days)
    Half-Life from Model Lake : 2.025E+016  hours   (8.436E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.16e-011       2.41         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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