ChemSpider 2D Image | N-Boc-diethanolamine | C9H19NO4

N-Boc-diethanolamine

  • Molecular FormulaC9H19NO4
  • Average mass205.251 Da
  • Monoisotopic mass205.131409 Da
  • ChemSpider ID3563776

More details:

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

103898-11-9 [RN]
2-Methyl-2-propanyl bis(2-hydroxyethyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-bis(2-hydroxyethyl)carbamat [German] [ACD/IUPAC Name]
Bis(2-hydroxyéthyl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Carbamic acid, N,N-bis(2-hydroxyethyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
MFCD01862953 [MDL number]
N-Boc-diethanolamine
tert-Butyl N,N-bis(2-hydroxyethyl)carbamate
(t-butoxy)-N,N-bis(2-hydroxyethyl)carboxamide
[103898-11-9] [RN]
More...

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

4386562 [DBID]
15268_FLUKA [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 324.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 65.6±6.0 kJ/mol
Flash Point: 149.9±25.9 °C
Index of Refraction: 1.483
Molar Refractivity: 52.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.35
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.53
ACD/KOC (pH 5.5): 47.16
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.53
ACD/KOC (pH 7.4): 47.16
Polar Surface Area: 70 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 182.9±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) =  0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.89E-006  (Modified Grain method)
    Subcooled liquid VP: 2.3E-005 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):  2.849e+004
       log Kow used: 0.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0822e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.584E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.19  (KowWin est)
  Log Kaw used:  -10.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8629
   Biowin2 (Non-Linear Model)     :   0.8342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8067  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8507  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6468
   Biowin6 (MITI Non-Linear Model):   0.7690
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6326
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00307 Pa (2.3E-005 mm Hg)
  Log Koa (Koawin est  ): 10.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000978 
       Octanol/air (Koa) model:  0.00885 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0341 
       Mackay model           :  0.0726 
       Octanol/air (Koa) model:  0.415 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7559 E-12 cm3/molecule-sec
      Half-Life =     0.372 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.463 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0534 (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]:
  Total Kb for pH > 8 at 25 deg C :  9.793E-012  L/mol-sec
  Kb Half-Life at pH 8: 2.243E+009  years  
  Kb Half-Life at pH 7: 2.243E+010  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.989E+008  hours   (3.329E+007 days)
    Half-Life from Model Lake : 8.715E+009  hours   (3.631E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.54e-005       8.93         1000       
   Water     38.2            360          1000       
   Soil      61.7            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 584 hr

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